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

C27H21ClN2O2 — CID 644335

IUPAC7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,31H,15H2,1H3
InChIKeyHIJCSNHREFFOML-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.62
Rot. Bonds3

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

7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 644335) has the molecular formula C27H21ClN2O2 and a molecular weight of 440.93 g/mol. Its IUPAC name is 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID644335
Molecular FormulaC27H21ClN2O2
Molecular Weight440.93 g/mol
Exact Mass440.13
IUPAC Name7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,31H,15H2,1H3
InChIKeyHIJCSNHREFFOML-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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Related Compounds

CID 135466567
CID 135466567
CID 135520159
CID 135520159
CID 135525569
CID 135525569
CID 135525579
CID 135525579
CID 135539064
CID 135539064
CID 161216
CID 161216
CID 11568400
CID 11568400
CID 135468078
CID 135468078
CID 135505828
CID 135505828
CID 136144113
CID 136144113
CID 11712181
CID 11712181
CID 135462336
CID 135462336

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one (CID 644335) is 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is HIJCSNHREFFOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,31H,15H2,1H3.
What are the key properties of 7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-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-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 644335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).