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

C30H29ClN2O3 — CID 25220915

IUPAC(6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)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/h4-15,28-29H,16-18H2,1-3H3/t28?,29-/m0/s1
InChIKeyWEIMXHYXENECBA-XIJSCUBXSA-N
MW501.03 g/mol
LogP7.10
Rot. Bonds4

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

(6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 25220915) has the molecular formula C30H29ClN2O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is (6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID25220915
Molecular FormulaC30H29ClN2O3
Molecular Weight501.03 g/mol
Exact Mass500.19
IUPAC Name(6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)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/h4-15,28-29H,16-18H2,1-3H3/t28?,29-/m0/s1
InChIKeyWEIMXHYXENECBA-XIJSCUBXSA-N
XLogP7.10
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 25220915) is (6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of (6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is WEIMXHYXENECBA-XIJSCUBXSA-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/h4-15,28-29H,16-18H2,1-3H3/t28?,29-/m0/s1.
What are the key properties of (6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 501.03 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-acetyl-6-(3-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 25220915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).