7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one

C35H35ClN2O3 — CID 66741483

IUPAC7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCCc1ccc(CC2N=C(c3ccc(OC)cc3)c3cc(Cl)ccc3N(Cc3ccc(OC)cc3)C2=O)cc1CC
InChIInChI=1S/C35H35ClN2O3/c1-5-25-10-7-24(19-26(25)6-2)20-32-35(39)38(22-23-8-14-29(40-3)15-9-23)33-18-13-28(36)21-31(33)34(37-32)27-11-16-30(41-4)17-12-27/h7-19,21,32H,5-6,20,22H2,1-4H3
InChIKeyHNOQCHSQHPBFGD-UHFFFAOYSA-N
MW567.13 g/mol
LogP7.48
Rot. Bonds9

About 7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one

7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 66741483) has the molecular formula C35H35ClN2O3 and a molecular weight of 567.13 g/mol. Its IUPAC name is 7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID66741483
Molecular FormulaC35H35ClN2O3
Molecular Weight567.13 g/mol
Exact Mass566.23
IUPAC Name7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCCc1ccc(CC2N=C(c3ccc(OC)cc3)c3cc(Cl)ccc3N(Cc3ccc(OC)cc3)C2=O)cc1CC
InChIInChI=1S/C35H35ClN2O3/c1-5-25-10-7-24(19-26(25)6-2)20-32-35(39)38(22-23-8-14-29(40-3)15-9-23)33-18-13-28(36)21-31(33)34(37-32)27-11-16-30(41-4)17-12-27/h7-19,21,32H,5-6,20,22H2,1-4H3
InChIKeyHNOQCHSQHPBFGD-UHFFFAOYSA-N
XLogP7.48
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.13
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 66741483) is 7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one is CCc1ccc(CC2N=C(c3ccc(OC)cc3)c3cc(Cl)ccc3N(Cc3ccc(OC)cc3)C2=O)cc1CC.
What is the InChIKey of 7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is HNOQCHSQHPBFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O3/c1-5-25-10-7-24(19-26(25)6-2)20-32-35(39)38(22-23-8-14-29(40-3)15-9-23)33-18-13-28(36)21-31(33)34(37-32)27-11-16-30(41-4)17-12-27/h7-19,21,32H,5-6,20,22H2,1-4H3.
What are the key properties of 7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 567.13 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 66741483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).