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

C23H17ClF2N2O2 — CID 135468078

IUPAC7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccc(F)c(F)c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H17ClF2N2O2/c1-28-21-9-5-15(24)12-17(21)22(14-3-6-16(29)7-4-14)27-20(23(28)30)11-13-2-8-18(25)19(26)10-13/h2-10,12,20,29H,11H2,1H3
InChIKeyLJJOUJDXOHPAGX-UHFFFAOYSA-N
MW426.85 g/mol
LogP4.75
Rot. Bonds3

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

7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 135468078) has the molecular formula C23H17ClF2N2O2 and a molecular weight of 426.85 g/mol. Its IUPAC name is 7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID135468078
Molecular FormulaC23H17ClF2N2O2
Molecular Weight426.85 g/mol
Exact Mass426.09
IUPAC Name7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccc(F)c(F)c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H17ClF2N2O2/c1-28-21-9-5-15(24)12-17(21)22(14-3-6-16(29)7-4-14)27-20(23(28)30)11-13-2-8-18(25)19(26)10-13/h2-10,12,20,29H,11H2,1H3
InChIKeyLJJOUJDXOHPAGX-UHFFFAOYSA-N
XLogP4.75
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 135468078) is 7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(Cc2ccc(F)c(F)c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is LJJOUJDXOHPAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O2/c1-28-21-9-5-15(24)12-17(21)22(14-3-6-16(29)7-4-14)27-20(23(28)30)11-13-2-8-18(25)19(26)10-13/h2-10,12,20,29H,11H2,1H3.
What are the key properties of 7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 426.85 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(3,4-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135468078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).