(6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C30H29ClN2O3 — CID 44574817

IUPAC(6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1
InChIKeyKYABFOTZZRQAMR-LJAQVGFWSA-N
MW501.03 g/mol
LogP7.08
Rot. Bonds4

About (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 44574817) has the molecular formula C30H29ClN2O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID44574817
Molecular FormulaC30H29ClN2O3
Molecular Weight501.03 g/mol
Exact Mass500.19
IUPAC Name(6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1
InChIKeyKYABFOTZZRQAMR-LJAQVGFWSA-N
XLogP7.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(11r)-10-Acetyl-11-[4-(Benzyloxy)-2-Chlorophenyl]-6-Hydroxy-3,3-Dimethyl-2,3,4,5,10,11-Hexahydro-1h-Dibenzo[b,E][1,4]diazepin-1-One
CID 44592743
5-Acetyl-6-(4-benzyloxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867190
5-Acetyl-6-(4-benzyloxy-2-chloro-phenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574636
5-Acetyl-6-(4-benzyloxy-2-chloro-phenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574637
5-Acetyl-6-(2-chloro-4-phenoxy-phenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574638
6-(4-Benzyloxy-2-chloro-phenyl)-1-hydroxy-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574750
5-Acetyl-6-(4-benzyloxy-3-chloro-phenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 49767832
3-chloro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 2944182
3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide
CID 90656242
9-(4-Chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2882750
3-Chloro-N-[2-(4-isobutyryl-piperazin-1-yl)-phenyl]-4-methoxy-benzamide
CID 1091604
5-Acetyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4564425

Frequently Asked Questions

What is the IUPAC name of (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 44574817) is (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KYABFOTZZRQAMR-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1.
What are the key properties of (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 501.03 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 44574817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).