5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane

C49H53Cl4IN4O4 — CID 157327419

IUPAC5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane
SMILESC.CC(=O)N1c2ccccc2N(C)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl.CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl.CI
InChIInChI=1S/C24H24Cl2N2O2.C23H22Cl2N2O2.CH3I.CH4/c1-14(29)28-19-8-6-5-7-18(19)27(4)20-12-24(2,3)13-21(30)22(20)23(28)16-10-9-15(25)11-17(16)26;1-13(28)27-19-7-5-4-6-17(19)26-18-11-23(2,3)12-20(29)21(18)22(27)15-9-8-14(24)10-16(15)25;1-2;/h5-11,23H,12-13H2,1-4H3;4-10,22,26H,11-12H2,1-3H3;1H3;1H4
InChIKeyBEWXPGPBGGWHDU-UHFFFAOYSA-N
MW1030.70 g/mol
LogP14.02
Rot. Bonds2

About 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane

5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane (PubChem CID 157327419) has the molecular formula C49H53Cl4IN4O4 and a molecular weight of 1030.70 g/mol. Its IUPAC name is 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane.

Molecular Properties

Compound Name5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane
PubChem CID157327419
Molecular FormulaC49H53Cl4IN4O4
Molecular Weight1030.70 g/mol
Exact Mass1028.19
IUPAC Name5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane
SMILESC.CC(=O)N1c2ccccc2N(C)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl.CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl.CI
InChIInChI=1S/C24H24Cl2N2O2.C23H22Cl2N2O2.CH3I.CH4/c1-14(29)28-19-8-6-5-7-18(19)27(4)20-12-24(2,3)13-21(30)22(20)23(28)16-10-9-15(25)11-17(16)26;1-13(28)27-19-7-5-4-6-17(19)26-18-11-23(2,3)12-20(29)21(18)22(27)15-9-8-14(24)10-16(15)25;1-2;/h5-11,23H,12-13H2,1-4H3;4-10,22,26H,11-12H2,1-3H3;1H3;1H4
InChIKeyBEWXPGPBGGWHDU-UHFFFAOYSA-N
XLogP14.02
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.70
LogP ≤ 514.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane with MolForge

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Related Compounds

5-acetyl-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2879275
(6R)-5-acetyl-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1365545
5-acetyl-2-[(butan-2-ylamino)methyl]-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 68991886
5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2876985
5-acetyl-6-(3,5-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17027544
(6S)-5-acetyl-9,9-dimethyl-6-(1-methylpyrrol-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1117880
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701
(6S)-5-acetyl-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1360381
6-(2-chlorophenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3522063
(6S)-5-acetyl-6-anthracen-9-yl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40786758
(6S)-5-acetyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219640
6-(4-chlorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2861365

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane?
The IUPAC name of 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane (CID 157327419) is 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane.
What is the SMILES notation for 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane?
The canonical SMILES for 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane is C.CC(=O)N1c2ccccc2N(C)C2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl.CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl.CI.
What is the InChIKey of 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane?
The InChIKey is BEWXPGPBGGWHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O2.C23H22Cl2N2O2.CH3I.CH4/c1-14(29)28-19-8-6-5-7-18(19)27(4)20-12-24(2,3)13-21(30)22(20)23(28)16-10-9-15(25)11-17(16)26;1-13(28)27-19-7-5-4-6-17(19)26-18-11-23(2,3)12-20(29)21(18)22(27)15-9-8-14(24)10-16(15)25;1-2;/h5-11,23H,12-13H2,1-4H3;4-10,22,26H,11-12H2,1-3H3;1H3;1H4.
What are the key properties of 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane?
5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane has a molecular weight of 1030.70 g/mol, XLogP of 14.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one;5-acetyl-6-(2,4-dichlorophenyl)-9,9,11-trimethyl-8,10-dihydro-6H-benzo[b][1,4]benzodiazepin-7-one;iodomethane;methane is sourced from PubChem (CID 157327419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).