3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide

C71H109BrN6O9 — CID 157365317

IUPAC3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide
SMILESBr.C.C=CCC(CC=C)(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)NC1N=C(C2CCCCCC2)c2ccccc2N(C)C1=O.C=CCC(CC=C)(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O.CN1C(=O)C(N)N=C(C2CCCCCC2)c2ccccc21
InChIInChI=1S/C35H51N3O4.C18H30O4.C17H23N3O.CH4.BrH/c1-9-21-35(22-10-2,33(41)42-34(5,6)7)27(23-24(3)4)31(39)37-30-32(40)38(8)28-20-16-15-19-26(28)29(36-30)25-17-13-11-12-14-18-25;1-8-10-18(11-9-2,16(21)22-17(5,6)7)14(15(19)20)12-13(3)4;1-20-14-11-7-6-10-13(14)15(19-16(18)17(20)21)12-8-4-2-3-5-9-12;;/h9-10,15-16,19-20,24-25,27,30H,1-2,11-14,17-18,21-23H2,3-8H3,(H,37,39);8-9,13-14H,1-2,10-12H2,3-7H3,(H,19,20);6-7,10-12,16H,2-5,8-9,18H2,1H3;1H4;1H/t27-,30?;14-;;;/m00.../s1
InChIKeyVEUSQGCKKHSHPR-OZKYGCPLSA-N
MW1270.59 g/mol
LogP15.14
Rot. Bonds21

About 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide

3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide (PubChem CID 157365317) has the molecular formula C71H109BrN6O9 and a molecular weight of 1270.59 g/mol. Its IUPAC name is 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide.

Molecular Properties

Compound Name3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide
PubChem CID157365317
Molecular FormulaC71H109BrN6O9
Molecular Weight1270.59 g/mol
Exact Mass1268.74
IUPAC Name3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide
SMILESBr.C.C=CCC(CC=C)(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)NC1N=C(C2CCCCCC2)c2ccccc2N(C)C1=O.C=CCC(CC=C)(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O.CN1C(=O)C(N)N=C(C2CCCCCC2)c2ccccc21
InChIInChI=1S/C35H51N3O4.C18H30O4.C17H23N3O.CH4.BrH/c1-9-21-35(22-10-2,33(41)42-34(5,6)7)27(23-24(3)4)31(39)37-30-32(40)38(8)28-20-16-15-19-26(28)29(36-30)25-17-13-11-12-14-18-25;1-8-10-18(11-9-2,16(21)22-17(5,6)7)14(15(19)20)12-13(3)4;1-20-14-11-7-6-10-13(14)15(19-16(18)17(20)21)12-8-4-2-3-5-9-12;;/h9-10,15-16,19-20,24-25,27,30H,1-2,11-14,17-18,21-23H2,3-8H3,(H,37,39);8-9,13-14H,1-2,10-12H2,3-7H3,(H,19,20);6-7,10-12,16H,2-5,8-9,18H2,1H3;1H4;1H/t27-,30?;14-;;;/m00.../s1
InChIKeyVEUSQGCKKHSHPR-OZKYGCPLSA-N
XLogP15.14
TPSA210.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.59
LogP ≤ 515.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide with MolForge

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Related Compounds

(3R)-N'-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide
CID 59033265
(2R)-3-acetyl-N-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enamide;3-amino-1-methyl-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-2-one;(3R)-N'-[1-methyl-2-oxo-5-[2-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid
CID 158194375
2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane
CID 142099917
2-amino-N-(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-phenylpropanamide
CID 19424604
(3R)-N'-[(3S)-5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2,2-bis(prop-2-enyl)butanediamide
CID 59033250
(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 158907466
(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 161334998
1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(4-methoxy-2-methylphenyl)urea
CID 59714393
methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
CID 59976831
2-[(3S)-3-amino-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 175873138
1-(5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-(2-methoxyphenyl)thiourea
CID 59714066
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide?
The IUPAC name of 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide (CID 157365317) is 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide.
What is the SMILES notation for 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide?
The canonical SMILES for 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide is Br.C.C=CCC(CC=C)(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)NC1N=C(C2CCCCCC2)c2ccccc2N(C)C1=O.C=CCC(CC=C)(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O.CN1C(=O)C(N)N=C(C2CCCCCC2)c2ccccc21.
What is the InChIKey of 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide?
The InChIKey is VEUSQGCKKHSHPR-OZKYGCPLSA-N. The full InChI is InChI=1S/C35H51N3O4.C18H30O4.C17H23N3O.CH4.BrH/c1-9-21-35(22-10-2,33(41)42-34(5,6)7)27(23-24(3)4)31(39)37-30-32(40)38(8)28-20-16-15-19-26(28)29(36-30)25-17-13-11-12-14-18-25;1-8-10-18(11-9-2,16(21)22-17(5,6)7)14(15(19)20)12-13(3)4;1-20-14-11-7-6-10-13(14)15(19-16(18)17(20)21)12-8-4-2-3-5-9-12;;/h9-10,15-16,19-20,24-25,27,30H,1-2,11-14,17-18,21-23H2,3-8H3,(H,37,39);8-9,13-14H,1-2,10-12H2,3-7H3,(H,19,20);6-7,10-12,16H,2-5,8-9,18H2,1H3;1H4;1H/t27-,30?;14-;;;/m00.../s1.
What are the key properties of 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide?
3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide has a molecular weight of 1270.59 g/mol, XLogP of 15.14, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-cycloheptyl-1-methyl-3H-1,4-benzodiazepin-2-one;tert-butyl (3R)-3-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamoyl]-5-methyl-2,2-bis(prop-2-enyl)hexanoate;methane;(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-3-prop-2-enylhex-5-enoic acid;hydrobromide is sourced from PubChem (CID 157365317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).