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

C25H23ClN2O2 — CID 135520159

IUPAC7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc(C)c(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3N(C)C2=O)c1
InChIInChI=1S/C25H23ClN2O2/c1-15-4-5-16(2)18(12-15)13-22-25(30)28(3)23-11-8-19(26)14-21(23)24(27-22)17-6-9-20(29)10-7-17/h4-12,14,22,29H,13H2,1-3H3
InChIKeyVGKRMNPTIYEHKB-UHFFFAOYSA-N
MW418.92 g/mol
LogP5.09
Rot. Bonds3

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

7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 135520159) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID135520159
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc(C)c(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3N(C)C2=O)c1
InChIInChI=1S/C25H23ClN2O2/c1-15-4-5-16(2)18(12-15)13-22-25(30)28(3)23-11-8-19(26)14-21(23)24(27-22)17-6-9-20(29)10-7-17/h4-12,14,22,29H,13H2,1-3H3
InChIKeyVGKRMNPTIYEHKB-UHFFFAOYSA-N
XLogP5.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 135520159) is 7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is Cc1ccc(C)c(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3N(C)C2=O)c1.
What is the InChIKey of 7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is VGKRMNPTIYEHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-15-4-5-16(2)18(12-15)13-22-25(30)28(3)23-11-8-19(26)14-21(23)24(27-22)17-6-9-20(29)10-7-17/h4-12,14,22,29H,13H2,1-3H3.
What are the key properties of 7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 418.92 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135520159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).