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

C23H19ClN2O2 — CID 135462336

IUPAC3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccccc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H19ClN2O2/c1-26-21-12-9-17(24)14-19(21)22(16-7-10-18(27)11-8-16)25-20(23(26)28)13-15-5-3-2-4-6-15/h2-12,14,20,27H,13H2,1H3
InChIKeyCRLCIILQTBBPIC-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.47
Rot. Bonds3

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

3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 135462336) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID135462336
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccccc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H19ClN2O2/c1-26-21-12-9-17(24)14-19(21)22(16-7-10-18(27)11-8-16)25-20(23(26)28)13-15-5-3-2-4-6-15/h2-12,14,20,27H,13H2,1H3
InChIKeyCRLCIILQTBBPIC-UHFFFAOYSA-N
XLogP4.47
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 135462336) is 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(Cc2ccccc2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is CRLCIILQTBBPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-26-21-12-9-17(24)14-19(21)22(16-7-10-18(27)11-8-16)25-20(23(26)28)13-15-5-3-2-4-6-15/h2-12,14,20,27H,13H2,1H3.
What are the key properties of 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 390.87 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135462336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).