N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea

C200H199Br7F5N47O20 — CID 167660963

IUPACN-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea
SMILESCN1C(=O)C(NC(=O)n2cc(Cc3cccc(F)n3)cn2)CCc2ccc(Br)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3ccccn3)cn2)CCc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccc(F)n3)cn2)CCc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccccn3)cn2)CCc2ccc(Br)cc21.Cc1cccc(Cc2cnn(C(=O)NC3CCc4ccc(Br)cc4N(C)C3=O)c2)n1.Cc1cccc(Cc2cnn(C(=O)N[C@@H]3CCc4ccc(Br)cc4N(C)C3=O)c2)n1.[H]/N=C/C(=C\NC(=O)NC1CCc2ccc(Br)cc2N(C)C1=O)Cc1cccc(C(F)(F)F)n1.[H]/N=C/C(=C\NC(=O)NC1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1cccnn1.[H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1cccnn1
InChIInChI=1S/2C25H28N6O3.C22H21BrF3N5O2.2C22H22BrN5O2.2C21H19BrFN5O2.2C21H20BrN5O2/c2*1-25(2,34)11-10-17-6-7-19-8-9-21(23(32)31(3)22(19)14-17)29-24(33)27-16-18(15-26)13-20-5-4-12-28-30-20;1-31-18-10-15(23)7-5-14(18)6-8-17(20(31)32)30-21(33)28-12-13(11-27)9-16-3-2-4-19(29-16)22(24,25)26;2*1-14-4-3-5-18(25-14)10-15-12-24-28(13-15)22(30)26-19-9-7-16-6-8-17(23)11-20(16)27(2)21(19)29;2*1-27-18-10-15(22)7-5-14(18)6-8-17(20(27)29)26-21(30)28-12-13(11-24-28)9-16-3-2-4-19(23)25-16;2*1-26-19-11-16(22)7-5-15(19)6-8-18(20(26)28)25-21(29)27-13-14(12-24-27)10-17-4-2-3-9-23-17/h2*4-7,12,14-16,21,26,34H,8-9,13H2,1-3H3,(H2,27,29,33);2-5,7,10-12,17,27H,6,8-9H2,1H3,(H2,28,30,33);2*3-6,8,11-13,19H,7,9-10H2,1-2H3,(H,26,30);2*2-5,7,10-12,17H,6,8-9H2,1H3,(H,26,30);2*2-5,7,9,11-13,18H,6,8,10H2,1H3,(H,25,29)/b2*18-16-,26-15+;13-12-,27-11+;;;;;;/t21-;;;19-;;17-;;18-;/m1..1.1.1./s1
InChIKeyRYKZIUWYABCETI-CCOFAWOSSA-N
MW4235.42 g/mol
LogP28.02
Rot. Bonds33

About N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea

N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea (PubChem CID 167660963) has the molecular formula C200H199Br7F5N47O20 and a molecular weight of 4235.42 g/mol. Its IUPAC name is N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea.

Molecular Properties

Compound NameN-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea
PubChem CID167660963
Molecular FormulaC200H199Br7F5N47O20
Molecular Weight4235.42 g/mol
Exact Mass4226.02
IUPAC NameN-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea
SMILESCN1C(=O)C(NC(=O)n2cc(Cc3cccc(F)n3)cn2)CCc2ccc(Br)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3ccccn3)cn2)CCc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccc(F)n3)cn2)CCc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccccn3)cn2)CCc2ccc(Br)cc21.Cc1cccc(Cc2cnn(C(=O)NC3CCc4ccc(Br)cc4N(C)C3=O)c2)n1.Cc1cccc(Cc2cnn(C(=O)N[C@@H]3CCc4ccc(Br)cc4N(C)C3=O)c2)n1.[H]/N=C/C(=C\NC(=O)NC1CCc2ccc(Br)cc2N(C)C1=O)Cc1cccc(C(F)(F)F)n1.[H]/N=C/C(=C\NC(=O)NC1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1cccnn1.[H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1cccnn1
InChIInChI=1S/2C25H28N6O3.C22H21BrF3N5O2.2C22H22BrN5O2.2C21H19BrFN5O2.2C21H20BrN5O2/c2*1-25(2,34)11-10-17-6-7-19-8-9-21(23(32)31(3)22(19)14-17)29-24(33)27-16-18(15-26)13-20-5-4-12-28-30-20;1-31-18-10-15(23)7-5-14(18)6-8-17(20(31)32)30-21(33)28-12-13(11-27)9-16-3-2-4-19(29-16)22(24,25)26;2*1-14-4-3-5-18(25-14)10-15-12-24-28(13-15)22(30)26-19-9-7-16-6-8-17(23)11-20(16)27(2)21(19)29;2*1-27-18-10-15(22)7-5-14(18)6-8-17(20(27)29)26-21(30)28-12-13(11-24-28)9-16-3-2-4-19(23)25-16;2*1-26-19-11-16(22)7-5-15(19)6-8-18(20(26)28)25-21(29)27-13-14(12-24-27)10-17-4-2-3-9-23-17/h2*4-7,12,14-16,21,26,34H,8-9,13H2,1-3H3,(H2,27,29,33);2-5,7,10-12,17,27H,6,8-9H2,1H3,(H2,28,30,33);2*3-6,8,11-13,19H,7,9-10H2,1-2H3,(H,26,30);2*2-5,7,10-12,17H,6,8-9H2,1H3,(H,26,30);2*2-5,7,9,11-13,18H,6,8,10H2,1H3,(H,25,29)/b2*18-16-,26-15+;13-12-,27-11+;;;;;;/t21-;;;19-;;17-;;18-;/m1..1.1.1./s1
InChIKeyRYKZIUWYABCETI-CCOFAWOSSA-N
XLogP28.02
TPSA841.50 Ų
H-Bond Donors17
H-Bond Acceptors46
Rotatable Bonds33
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004235.42
LogP ≤ 528.02
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1046

Analyze N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea?
The IUPAC name of N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea (CID 167660963) is N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea.
What is the SMILES notation for N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea?
The canonical SMILES for N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea is CN1C(=O)C(NC(=O)n2cc(Cc3cccc(F)n3)cn2)CCc2ccc(Br)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3ccccn3)cn2)CCc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3cccc(F)n3)cn2)CCc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccccn3)cn2)CCc2ccc(Br)cc21.Cc1cccc(Cc2cnn(C(=O)NC3CCc4ccc(Br)cc4N(C)C3=O)c2)n1.Cc1cccc(Cc2cnn(C(=O)N[C@@H]3CCc4ccc(Br)cc4N(C)C3=O)c2)n1.[H]/N=C/C(=C\NC(=O)NC1CCc2ccc(Br)cc2N(C)C1=O)Cc1cccc(C(F)(F)F)n1.[H]/N=C/C(=C\NC(=O)NC1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1cccnn1.[H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1cccnn1.
What is the InChIKey of N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea?
The InChIKey is RYKZIUWYABCETI-CCOFAWOSSA-N. The full InChI is InChI=1S/2C25H28N6O3.C22H21BrF3N5O2.2C22H22BrN5O2.2C21H19BrFN5O2.2C21H20BrN5O2/c2*1-25(2,34)11-10-17-6-7-19-8-9-21(23(32)31(3)22(19)14-17)29-24(33)27-16-18(15-26)13-20-5-4-12-28-30-20;1-31-18-10-15(23)7-5-14(18)6-8-17(20(31)32)30-21(33)28-12-13(11-27)9-16-3-2-4-19(29-16)22(24,25)26;2*1-14-4-3-5-18(25-14)10-15-12-24-28(13-15)22(30)26-19-9-7-16-6-8-17(23)11-20(16)27(2)21(19)29;2*1-27-18-10-15(22)7-5-14(18)6-8-17(20(27)29)26-21(30)28-12-13(11-24-28)9-16-3-2-4-19(23)25-16;2*1-26-19-11-16(22)7-5-15(19)6-8-18(20(26)28)25-21(29)27-13-14(12-24-27)10-17-4-2-3-9-23-17/h2*4-7,12,14-16,21,26,34H,8-9,13H2,1-3H3,(H2,27,29,33);2-5,7,10-12,17,27H,6,8-9H2,1H3,(H2,28,30,33);2*3-6,8,11-13,19H,7,9-10H2,1-2H3,(H,26,30);2*2-5,7,10-12,17H,6,8-9H2,1H3,(H,26,30);2*2-5,7,9,11-13,18H,6,8,10H2,1H3,(H,25,29)/b2*18-16-,26-15+;13-12-,27-11+;;;;;;/t21-;;;19-;;17-;;18-;/m1..1.1.1./s1.
What are the key properties of N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea?
N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea has a molecular weight of 4235.42 g/mol, XLogP of 28.02, 33 rotatable bonds, 17 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide;1-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-3-[(Z)-2-methanimidoyl-3-[6-(trifluoromethyl)-2-pyridinyl]prop-1-enyl]urea;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-[(6-methyl-2-pyridinyl)methyl]pyrazole-1-carboxamide;N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-2-ylmethyl)pyrazole-1-carboxamide;1-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea;1-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[(Z)-2-methanimidoyl-3-pyridazin-3-ylprop-1-enyl]urea is sourced from PubChem (CID 167660963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).