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

C27H22Cl2N2O2 — CID 135986008

IUPAC7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
SMILESCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(Cc2ccc3ccccc3c2)C1=O.Cl
InChIInChI=1S/C27H21ClN2O2.ClH/c1-17-27(32)30(16-18-6-7-19-4-2-3-5-21(19)14-18)25-13-10-22(28)15-24(25)26(29-17)20-8-11-23(31)12-9-20;/h2-15,17,31H,16H2,1H3;1H
InChIKeyOHSNCZPDJZSCGZ-UHFFFAOYSA-N
MW477.39 g/mol
LogP6.39
Rot. Bonds3

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

7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride (PubChem CID 135986008) has the molecular formula C27H22Cl2N2O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is 7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride.

Molecular Properties

Compound Name7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
PubChem CID135986008
Molecular FormulaC27H22Cl2N2O2
Molecular Weight477.39 g/mol
Exact Mass476.11
IUPAC Name7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
SMILESCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(Cc2ccc3ccccc3c2)C1=O.Cl
InChIInChI=1S/C27H21ClN2O2.ClH/c1-17-27(32)30(16-18-6-7-19-4-2-3-5-21(19)14-18)25-13-10-22(28)15-24(25)26(29-17)20-8-11-23(31)12-9-20;/h2-15,17,31H,16H2,1H3;1H
InChIKeyOHSNCZPDJZSCGZ-UHFFFAOYSA-N
XLogP6.39
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-7-chloro-5-(4-hydroxyphenyl)-1-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one;7-chloro-1-methyl-3-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 160801627
3-[1-benzyl-7-chloro-5-(4-hydroxyphenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]propanoic acid
CID 135497355
7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 122174987
7-chloro-5-(4-hydroxyphenyl)-3-(1H-indol-3-ylmethyl)-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 136785776
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135869708
2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 3525606
7-chloro-5-(4-methoxyphenyl)-1,3-dimethyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143452643
7-chloro-3-[(3,4-diethylphenyl)methyl]-5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 66741483
2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 15993350
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 92660870
3-butan-2-yl-7-chloro-1-[(3-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3458256
7-chloro-5-(2-fluorophenyl)-1-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-3-methyl-3H-1,4-benzodiazepin-2-one
CID 4681858

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride?
The IUPAC name of 7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride (CID 135986008) is 7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride.
What is the SMILES notation for 7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride?
The canonical SMILES for 7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride is CC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(Cc2ccc3ccccc3c2)C1=O.Cl.
What is the InChIKey of 7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride?
The InChIKey is OHSNCZPDJZSCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O2.ClH/c1-17-27(32)30(16-18-6-7-19-4-2-3-5-21(19)14-18)25-13-10-22(28)15-24(25)26(29-17)20-8-11-23(31)12-9-20;/h2-15,17,31H,16H2,1H3;1H.
What are the key properties of 7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride?
7-chloro-5-(4-hydroxyphenyl)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride has a molecular weight of 477.39 g/mol, XLogP of 6.39, 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)-3-methyl-1-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one;hydrochloride is sourced from PubChem (CID 135986008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).