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

C27H21ClN2O2 — CID 11568400

IUPAC7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2cccc(O)c2)c2cc(Cl)ccc21
InChIInChI=1S/C27H21ClN2O2/c1-30-25-12-11-21(28)16-23(25)26(20-7-4-8-22(31)15-20)29-24(27(30)32)14-17-9-10-18-5-2-3-6-19(18)13-17/h2-13,15-16,24,31H,14H2,1H3
InChIKeyYPPXJCGJKMGCLV-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.62
Rot. Bonds3

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

7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 11568400) has the molecular formula C27H21ClN2O2 and a molecular weight of 440.93 g/mol. Its IUPAC name is 7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID11568400
Molecular FormulaC27H21ClN2O2
Molecular Weight440.93 g/mol
Exact Mass440.13
IUPAC Name7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2cccc(O)c2)c2cc(Cl)ccc21
InChIInChI=1S/C27H21ClN2O2/c1-30-25-12-11-21(28)16-23(25)26(20-7-4-8-22(31)15-20)29-24(27(30)32)14-17-9-10-18-5-2-3-6-19(18)13-17/h2-13,15-16,24,31H,14H2,1H3
InChIKeyYPPXJCGJKMGCLV-UHFFFAOYSA-N
XLogP5.62
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one (CID 11568400) is 7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2cccc(O)c2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is YPPXJCGJKMGCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O2/c1-30-25-12-11-21(28)16-23(25)26(20-7-4-8-22(31)15-20)29-24(27(30)32)14-17-9-10-18-5-2-3-6-19(18)13-17/h2-13,15-16,24,31H,14H2,1H3.
What are the key properties of 7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 440.93 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 11568400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).