(4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C124H128FN17O11S — CID 161136441

IUPAC(4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Cc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccc(F)cc3)c2N1.C[C@@H]1CC(=O)Cc2cccc(-c3cccc(C(=O)NC4CC4)c3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N4CCCCC4)cc3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cnc(N)c(OCC4CC4)c3)c2N1.Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)ccc2nn(C)cc12
InChIInChI=1S/C25H21FN2O3S.C21H25N3O.C21H22N2O2.C19H22N4O2.C19H19N3O2.C19H19N3O/c1-16-13-20(29)14-18-6-4-7-22(25(18)27-16)24-15-17-5-2-3-8-23(17)28(24)32(30,31)21-11-9-19(26)10-12-21;1-15-14-20(25)23-19-7-5-6-18(21(19)22-15)16-8-10-17(11-9-16)24-12-3-2-4-13-24;1-13-10-18(24)12-15-5-3-7-19(20(15)22-13)14-4-2-6-16(11-14)21(25)23-17-8-9-17;1-11-7-17(24)23-15-4-2-3-14(18(15)22-11)13-8-16(19(20)21-9-13)25-10-12-5-6-12;1-11-9-18(23)20-17-6-4-5-14(19(17)24-11)13-7-8-16-15(12(13)2)10-22(3)21-16;1-12-10-18(23)21-15-8-5-7-14(19(15)20-12)17-11-13-6-3-4-9-16(13)22(17)2/h2-12,15-16,27H,13-14H2,1H3;5-11,15,22H,2-4,12-14H2,1H3,(H,23,25);2-7,11,13,17,22H,8-10,12H2,1H3,(H,23,25);2-4,8-9,11-12,22H,5-7,10H2,1H3,(H2,20,21)(H,23,24);4-8,10-11H,9H2,1-3H3,(H,20,23);3-9,11-12,20H,10H2,1-2H3,(H,21,23)/t16-;15-;13-;2*11-;12-/m111111/s1
InChIKeyUMWASIVJKLQAHT-FAOJLEMUSA-N
MW2083.56 g/mol
LogP23.96
Rot. Bonds14

About (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 161136441) has the molecular formula C124H128FN17O11S and a molecular weight of 2083.56 g/mol. Its IUPAC name is (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID161136441
Molecular FormulaC124H128FN17O11S
Molecular Weight2083.56 g/mol
Exact Mass2081.97
IUPAC Name(4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Cc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccc(F)cc3)c2N1.C[C@@H]1CC(=O)Cc2cccc(-c3cccc(C(=O)NC4CC4)c3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N4CCCCC4)cc3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cnc(N)c(OCC4CC4)c3)c2N1.Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)ccc2nn(C)cc12
InChIInChI=1S/C25H21FN2O3S.C21H25N3O.C21H22N2O2.C19H22N4O2.C19H19N3O2.C19H19N3O/c1-16-13-20(29)14-18-6-4-7-22(25(18)27-16)24-15-17-5-2-3-8-23(17)28(24)32(30,31)21-11-9-19(26)10-12-21;1-15-14-20(25)23-19-7-5-6-18(21(19)22-15)16-8-10-17(11-9-16)24-12-3-2-4-13-24;1-13-10-18(24)12-15-5-3-7-19(20(15)22-13)14-4-2-6-16(11-14)21(25)23-17-8-9-17;1-11-7-17(24)23-15-4-2-3-14(18(15)22-11)13-8-16(19(20)21-9-13)25-10-12-5-6-12;1-11-9-18(23)20-17-6-4-5-14(19(17)24-11)13-7-8-16-15(12(13)2)10-22(3)21-16;1-12-10-18(23)21-15-8-5-7-14(19(15)20-12)17-11-13-6-3-4-9-16(13)22(17)2/h2-12,15-16,27H,13-14H2,1H3;5-11,15,22H,2-4,12-14H2,1H3,(H,23,25);2-7,11,13,17,22H,8-10,12H2,1H3,(H,23,25);2-4,8-9,11-12,22H,5-7,10H2,1H3,(H2,20,21)(H,23,24);4-8,10-11H,9H2,1-3H3,(H,20,23);3-9,11-12,20H,10H2,1-2H3,(H,21,23)/t16-;15-;13-;2*11-;12-/m111111/s1
InChIKeyUMWASIVJKLQAHT-FAOJLEMUSA-N
XLogP23.96
TPSA362.22 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002083.56
LogP ≤ 523.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Analyze (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 161136441) is (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Cc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccc(F)cc3)c2N1.C[C@@H]1CC(=O)Cc2cccc(-c3cccc(C(=O)NC4CC4)c3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc(N4CCCCC4)cc3)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cnc(N)c(OCC4CC4)c3)c2N1.Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)ccc2nn(C)cc12.
What is the InChIKey of (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is UMWASIVJKLQAHT-FAOJLEMUSA-N. The full InChI is InChI=1S/C25H21FN2O3S.C21H25N3O.C21H22N2O2.C19H22N4O2.C19H19N3O2.C19H19N3O/c1-16-13-20(29)14-18-6-4-7-22(25(18)27-16)24-15-17-5-2-3-8-23(17)28(24)32(30,31)21-11-9-19(26)10-12-21;1-15-14-20(25)23-19-7-5-6-18(21(19)22-15)16-8-10-17(11-9-16)24-12-3-2-4-13-24;1-13-10-18(24)12-15-5-3-7-19(20(15)22-13)14-4-2-6-16(11-14)21(25)23-17-8-9-17;1-11-7-17(24)23-15-4-2-3-14(18(15)22-11)13-8-16(19(20)21-9-13)25-10-12-5-6-12;1-11-9-18(23)20-17-6-4-5-14(19(17)24-11)13-7-8-16-15(12(13)2)10-22(3)21-16;1-12-10-18(23)21-15-8-5-7-14(19(15)20-12)17-11-13-6-3-4-9-16(13)22(17)2/h2-12,15-16,27H,13-14H2,1H3;5-11,15,22H,2-4,12-14H2,1H3,(H,23,25);2-7,11,13,17,22H,8-10,12H2,1H3,(H,23,25);2-4,8-9,11-12,22H,5-7,10H2,1H3,(H2,20,21)(H,23,24);4-8,10-11H,9H2,1-3H3,(H,20,23);3-9,11-12,20H,10H2,1-2H3,(H,21,23)/t16-;15-;13-;2*11-;12-/m111111/s1.
What are the key properties of (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 2083.56 g/mol, XLogP of 23.96, 14 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[6-amino-5-(cyclopropylmethoxy)-3-pyridinyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;N-cyclopropyl-3-[(2R)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-9-yl]benzamide;(2R)-9-(2,4-dimethylindazol-5-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-fluorophenyl)sulfonylindol-2-yl]-2-methyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-methylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(4-piperidin-1-ylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 161136441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).