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

C32H26ClF3N2O3 — CID 59594382

IUPAC7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(COc2ccc(C3=NC(Cc4ccc(C(F)(F)F)cc4)C(=O)N(C)c4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C32H26ClF3N2O3/c1-38-29-16-11-24(33)18-27(29)30(37-28(31(38)39)17-20-3-9-23(10-4-20)32(34,35)36)22-7-14-26(15-8-22)41-19-21-5-12-25(40-2)13-6-21/h3-16,18,28H,17,19H2,1-2H3
InChIKeyOMVIDAITRXMVJM-UHFFFAOYSA-N
MW579.02 g/mol
LogP7.37
Rot. Bonds7

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

7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one (PubChem CID 59594382) has the molecular formula C32H26ClF3N2O3 and a molecular weight of 579.02 g/mol. Its IUPAC name is 7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one
PubChem CID59594382
Molecular FormulaC32H26ClF3N2O3
Molecular Weight579.02 g/mol
Exact Mass578.16
IUPAC Name7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(COc2ccc(C3=NC(Cc4ccc(C(F)(F)F)cc4)C(=O)N(C)c4ccc(Cl)cc43)cc2)cc1
InChIInChI=1S/C32H26ClF3N2O3/c1-38-29-16-11-24(33)18-27(29)30(37-28(31(38)39)17-20-3-9-23(10-4-20)32(34,35)36)22-7-14-26(15-8-22)41-19-21-5-12-25(40-2)13-6-21/h3-16,18,28H,17,19H2,1-2H3
InChIKeyOMVIDAITRXMVJM-UHFFFAOYSA-N
XLogP7.37
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.02
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one (CID 59594382) is 7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one is COc1ccc(COc2ccc(C3=NC(Cc4ccc(C(F)(F)F)cc4)C(=O)N(C)c4ccc(Cl)cc43)cc2)cc1.
What is the InChIKey of 7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one?
The InChIKey is OMVIDAITRXMVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClF3N2O3/c1-38-29-16-11-24(33)18-27(29)30(37-28(31(38)39)17-20-3-9-23(10-4-20)32(34,35)36)22-7-14-26(15-8-22)41-19-21-5-12-25(40-2)13-6-21/h3-16,18,28H,17,19H2,1-2H3.
What are the key properties of 7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one?
7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one has a molecular weight of 579.02 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 59594382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).