N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea

C206H202Br2F4N36O24 — CID 167559487

IUPACN-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea
SMILESCN1C(=O)C(NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3ccncc3)cn2)CCc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccncc3)cn2)CCc2ccc(Br)cc21.[H]/N=C/C(=C\NC(=O)NC1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1ccncc1.[H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1ccncc1
InChIInChI=1S/2C28H25FN4O4.2C28H27FN4O3.2C26H29N5O3.2C21H20BrN5O2/c2*1-33-24-15-18(8-10-28(36)16-37-17-28)4-5-20(24)6-7-22(27(33)35)32-26(34)23-14-19(9-12-30-23)13-21-3-2-11-31-25(21)29;2*1-28(2,36)12-10-18-6-7-20-8-9-22(27(35)33(3)24(20)17-18)32-26(34)23-16-19(11-14-30-23)15-21-5-4-13-31-25(21)29;2*1-26(2,34)11-8-18-4-5-21-6-7-22(24(32)31(3)23(21)15-18)30-25(33)29-17-20(16-27)14-19-9-12-28-13-10-19;2*1-26-19-11-17(22)4-2-16(19)3-5-18(20(26)28)25-21(29)27-13-15(12-24-27)10-14-6-8-23-9-7-14/h2*2-5,9,11-12,14-15,22,36H,6-7,13,16-17H2,1H3,(H,32,34);2*4-7,11,13-14,16-17,22,36H,8-9,15H2,1-3H3,(H,32,34);2*4-5,9-10,12-13,15-17,22,27,34H,6-7,14H2,1-3H3,(H2,29,30,33);2*2,4,6-9,11-13,18H,3,5,10H2,1H3,(H,25,29)/b;;;;2*20-17-,27-16+;;/t22-;;22-;;22-;;18-;/m1.1.1.1./s1
InChIKeyDLOJRTIWCDICFU-PUAIFKNXSA-N
MW3801.91 g/mol
LogP21.57
Rot. Bonds32

About N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea

N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea (PubChem CID 167559487) has the molecular formula C206H202Br2F4N36O24 and a molecular weight of 3801.91 g/mol. Its IUPAC name is N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea.

Molecular Properties

Compound NameN-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea
PubChem CID167559487
Molecular FormulaC206H202Br2F4N36O24
Molecular Weight3801.91 g/mol
Exact Mass3797.40
IUPAC NameN-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea
SMILESCN1C(=O)C(NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3ccncc3)cn2)CCc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccncc3)cn2)CCc2ccc(Br)cc21.[H]/N=C/C(=C\NC(=O)NC1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1ccncc1.[H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1ccncc1
InChIInChI=1S/2C28H25FN4O4.2C28H27FN4O3.2C26H29N5O3.2C21H20BrN5O2/c2*1-33-24-15-18(8-10-28(36)16-37-17-28)4-5-20(24)6-7-22(27(33)35)32-26(34)23-14-19(9-12-30-23)13-21-3-2-11-31-25(21)29;2*1-28(2,36)12-10-18-6-7-20-8-9-22(27(35)33(3)24(20)17-18)32-26(34)23-16-19(11-14-30-23)15-21-5-4-13-31-25(21)29;2*1-26(2,34)11-8-18-4-5-21-6-7-22(24(32)31(3)23(21)15-18)30-25(33)29-17-20(16-27)14-19-9-12-28-13-10-19;2*1-26-19-11-17(22)4-2-16(19)3-5-18(20(26)28)25-21(29)27-13-15(12-24-27)10-14-6-8-23-9-7-14/h2*2-5,9,11-12,14-15,22,36H,6-7,13,16-17H2,1H3,(H,32,34);2*4-7,11,13-14,16-17,22,36H,8-9,15H2,1-3H3,(H,32,34);2*4-5,9-10,12-13,15-17,22,27,34H,6-7,14H2,1-3H3,(H2,29,30,33);2*2,4,6-9,11-13,18H,3,5,10H2,1H3,(H,25,29)/b;;;;2*20-17-,27-16+;;/t22-;;22-;;22-;;18-;/m1.1.1.1./s1
InChIKeyDLOJRTIWCDICFU-PUAIFKNXSA-N
XLogP21.57
TPSA797.20 Ų
H-Bond Donors18
H-Bond Acceptors42
Rotatable Bonds32
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003801.91
LogP ≤ 521.57
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-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-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-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-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea (CID 167559487) is N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-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-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-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-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea is CN1C(=O)C(NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)C(NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)C(NC(=O)n2cc(Cc3ccncc3)cn2)CCc2ccc(Br)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC(C)(C)O)cc21.CN1C(=O)[C@H](NC(=O)c2cc(Cc3cccnc3F)ccn2)CCc2ccc(C#CC3(O)COC3)cc21.CN1C(=O)[C@H](NC(=O)n2cc(Cc3ccncc3)cn2)CCc2ccc(Br)cc21.[H]/N=C/C(=C\NC(=O)NC1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1ccncc1.[H]/N=C/C(=C\NC(=O)N[C@@H]1CCc2ccc(C#CC(C)(C)O)cc2N(C)C1=O)Cc1ccncc1.
What is the InChIKey of N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea?
The InChIKey is DLOJRTIWCDICFU-PUAIFKNXSA-N. The full InChI is InChI=1S/2C28H25FN4O4.2C28H27FN4O3.2C26H29N5O3.2C21H20BrN5O2/c2*1-33-24-15-18(8-10-28(36)16-37-17-28)4-5-20(24)6-7-22(27(33)35)32-26(34)23-14-19(9-12-30-23)13-21-3-2-11-31-25(21)29;2*1-28(2,36)12-10-18-6-7-20-8-9-22(27(35)33(3)24(20)17-18)32-26(34)23-16-19(11-14-30-23)15-21-5-4-13-31-25(21)29;2*1-26(2,34)11-8-18-4-5-21-6-7-22(24(32)31(3)23(21)15-18)30-25(33)29-17-20(16-27)14-19-9-12-28-13-10-19;2*1-26-19-11-17(22)4-2-16(19)3-5-18(20(26)28)25-21(29)27-13-15(12-24-27)10-14-6-8-23-9-7-14/h2*2-5,9,11-12,14-15,22,36H,6-7,13,16-17H2,1H3,(H,32,34);2*4-7,11,13-14,16-17,22,36H,8-9,15H2,1-3H3,(H,32,34);2*4-5,9-10,12-13,15-17,22,27,34H,6-7,14H2,1-3H3,(H2,29,30,33);2*2,4,6-9,11-13,18H,3,5,10H2,1H3,(H,25,29)/b;;;;2*20-17-,27-16+;;/t22-;;22-;;22-;;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-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea?
N-[(3R)-8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea has a molecular weight of 3801.91 g/mol, XLogP of 21.57, 32 rotatable bonds, 18 hydrogen bond donors, and 42 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-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;N-(8-bromo-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-4-(pyridin-4-ylmethyl)pyrazole-1-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[(3R)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-carboxamide;4-[(2-fluoro-3-pyridinyl)methyl]-N-[8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]pyridine-2-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-pyridin-4-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-pyridin-4-ylprop-1-enyl]urea is sourced from PubChem (CID 167559487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).