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

C32H27Cl2FN2O3 — CID 67060804

IUPAC7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CN2C(=O)C(Cc3cc(F)ccc3Cl)N=C(c3ccc(OC)c(C)c3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C32H27Cl2FN2O3/c1-19-14-21(6-13-30(19)40-3)31-26-17-23(33)7-12-29(26)37(18-20-4-9-25(39-2)10-5-20)32(38)28(36-31)16-22-15-24(35)8-11-27(22)34/h4-15,17,28H,16,18H2,1-3H3
InChIKeyVWMFVPMDGWLINS-UHFFFAOYSA-N
MW577.48 g/mol
LogP7.45
Rot. Bonds7

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

7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 67060804) has the molecular formula C32H27Cl2FN2O3 and a molecular weight of 577.48 g/mol. Its IUPAC name is 7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID67060804
Molecular FormulaC32H27Cl2FN2O3
Molecular Weight577.48 g/mol
Exact Mass576.14
IUPAC Name7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CN2C(=O)C(Cc3cc(F)ccc3Cl)N=C(c3ccc(OC)c(C)c3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C32H27Cl2FN2O3/c1-19-14-21(6-13-30(19)40-3)31-26-17-23(33)7-12-29(26)37(18-20-4-9-25(39-2)10-5-20)32(38)28(36-31)16-22-15-24(35)8-11-27(22)34/h4-15,17,28H,16,18H2,1-3H3
InChIKeyVWMFVPMDGWLINS-UHFFFAOYSA-N
XLogP7.45
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.48
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
CID 70689410
2-[3-[1-[(4-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
CID 70693611
2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
CID 70695721
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135466567
7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 135468078
7-Chloro-1,3-dihydro-5-(4-methoxyphenyl)-1-methyl-3-(2-naphthalenylmethyl)-2H-1,4-benzodiazepin-2-one
CID 11712181
(3R)-7-chloro-5-phenyl-3-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15167771
7-Chloro-1,3-dihydro-5-(4-methoxyphenyl)-1-methyl-2H-1,4-benzodiazepin-2-one
CID 3085818
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-2-one
CID 135428025
1-[(4-Chloro-2-fluorophenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1H-1,5-benzodiazepin-2-one
CID 53007656
(Z)-7-Chloro-5-(4-(4-methoxybenzyloxy)phenyl)-1-methyl-3-(4-(trifluoromethyl)benzyl)-1H-benzo[e][1,4]diazepin-2(3H)-one
CID 59594382
7-chloro-5-(4-fluorophenyl)-1-(4-methoxybenzyl)-3-(2-methylbenzyl)-1H-benzo[e][1,4]diazepin-2(3H)-one
CID 66741758

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one (CID 67060804) is 7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one is COc1ccc(CN2C(=O)C(Cc3cc(F)ccc3Cl)N=C(c3ccc(OC)c(C)c3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is VWMFVPMDGWLINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2FN2O3/c1-19-14-21(6-13-30(19)40-3)31-26-17-23(33)7-12-29(26)37(18-20-4-9-25(39-2)10-5-20)32(38)28(36-31)16-22-15-24(35)8-11-27(22)34/h4-15,17,28H,16,18H2,1-3H3.
What are the key properties of 7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one?
7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 577.48 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2-chloro-5-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 67060804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).