6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H24Cl2N2O2 — CID 17064567

IUPAC6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1Cl
InChIInChI=1S/C27H24Cl2N2O2/c1-2-33-25-12-9-17(13-20(25)29)27-26-23(30-21-5-3-4-6-22(21)31-27)14-18(15-24(26)32)16-7-10-19(28)11-8-16/h3-13,18,27,30-31H,2,14-15H2,1H3
InChIKeyKWROBDOJCBEMRL-UHFFFAOYSA-N
MW479.41 g/mol
LogP7.37
Rot. Bonds4

About 6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064567) has the molecular formula C27H24Cl2N2O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17064567
Molecular FormulaC27H24Cl2N2O2
Molecular Weight479.41 g/mol
Exact Mass478.12
IUPAC Name6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1Cl
InChIInChI=1S/C27H24Cl2N2O2/c1-2-33-25-12-9-17(13-20(25)29)27-26-23(30-21-5-3-4-6-22(21)31-27)14-18(15-24(26)32)16-7-10-19(28)11-8-16/h3-13,18,27,30-31H,2,14-15H2,1H3
InChIKeyKWROBDOJCBEMRL-UHFFFAOYSA-N
XLogP7.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,9S)-9-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94484305
(6S,9S)-6-(4-chlorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264839
(6R,9R)-6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 94485325
6-(3,4-diethoxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063595
6-(3,4-diethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062488
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282
[2-ethoxy-4-(7-oxo-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl)phenyl] acetate
CID 3828725
9-(4-tert-butylphenyl)-6-(3-chloro-4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063529
9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
6-(3-chloro-4-methoxyphenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063378
9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061417
6-(3-ethoxy-4-propan-2-yloxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062091

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064567) is 6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KWROBDOJCBEMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O2/c1-2-33-25-12-9-17(13-20(25)29)27-26-23(30-21-5-3-4-6-22(21)31-27)14-18(15-24(26)32)16-7-10-19(28)11-8-16/h3-13,18,27,30-31H,2,14-15H2,1H3.
What are the key properties of 6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 479.41 g/mol, XLogP of 7.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-ethoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).