5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C30H29ClN2O3 — CID 44574636

IUPAC5-acetyl-6-(2-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)C1c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C30H29ClN2O3/c1-19(34)33-26-12-8-7-11-24(26)32-25-16-30(2,3)17-27(35)28(25)29(33)22-14-13-21(15-23(22)31)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3
InChIKeyPGDBFMGSALCIOV-UHFFFAOYSA-N
MW501.03 g/mol
LogP7.08
Rot. Bonds4

About 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 44574636) has the molecular formula C30H29ClN2O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID44574636
Molecular FormulaC30H29ClN2O3
Molecular Weight501.03 g/mol
Exact Mass500.19
IUPAC Name5-acetyl-6-(2-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)C1c1ccc(OCc2ccccc2)cc1Cl
InChIInChI=1S/C30H29ClN2O3/c1-19(34)33-26-12-8-7-11-24(26)32-25-16-30(2,3)17-27(35)28(25)29(33)22-14-13-21(15-23(22)31)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3
InChIKeyPGDBFMGSALCIOV-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 44574636) is 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6-(2-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)C1c1ccc(OCc2ccccc2)cc1Cl.
What is the InChIKey of 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PGDBFMGSALCIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O3/c1-19(34)33-26-12-8-7-11-24(26)32-25-16-30(2,3)17-27(35)28(25)29(33)22-14-13-21(15-23(22)31)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3.
What are the key properties of 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-acetyl-6-(2-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 5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 44574636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).