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

C28H23ClN2O2 — CID 11712181

IUPAC7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(C2=NC(Cc3ccc4ccccc4c3)C(=O)N(C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C28H23ClN2O2/c1-31-26-14-11-22(29)17-24(26)27(20-9-12-23(33-2)13-10-20)30-25(28(31)32)16-18-7-8-19-5-3-4-6-21(19)15-18/h3-15,17,25H,16H2,1-2H3
InChIKeyKXKSBRQOXBPTTC-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.93
Rot. Bonds4

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

7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 11712181) has the molecular formula C28H23ClN2O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID11712181
Molecular FormulaC28H23ClN2O2
Molecular Weight454.96 g/mol
Exact Mass454.14
IUPAC Name7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(C2=NC(Cc3ccc4ccccc4c3)C(=O)N(C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C28H23ClN2O2/c1-31-26-14-11-22(29)17-24(26)27(20-9-12-23(33-2)13-10-20)30-25(28(31)32)16-18-7-8-19-5-3-4-6-21(19)15-18/h3-15,17,25H,16H2,1-2H3
InChIKeyKXKSBRQOXBPTTC-UHFFFAOYSA-N
XLogP5.93
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one with MolForge

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Related Compounds

Bz-423
CID 644335
2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
CID 70689410
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(3-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135466567
7-chloro-3-[(2,5-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 135520159
7-chloro-3-[(3,4-dimethylphenyl)methyl]-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 135525569
3-[(4-tert-butylphenyl)methyl]-7-chloro-5-(4-hydroxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 135525579
7-chloro-5-(4-hydroxy-3-methylphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 135539064
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-5-phenyl-1-(2-(p-tolyloxy)ethyl)-
CID 213948
7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 11568400
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-[(4-phenylphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 135505828
7-chloro-5-(4-hydroxyphenyl)-1-methyl-3-(naphthalen-1-ylmethyl)-3H-1,4-benzodiazepin-2-one
CID 136144113
(3R)-7-chloro-5-phenyl-3-[(4-phenylmethoxyphenyl)methyl]-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15167771

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one (CID 11712181) is 7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one is COc1ccc(C2=NC(Cc3ccc4ccccc4c3)C(=O)N(C)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is KXKSBRQOXBPTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O2/c1-31-26-14-11-22(29)17-24(26)27(20-9-12-23(33-2)13-10-20)30-25(28(31)32)16-18-7-8-19-5-3-4-6-21(19)15-18/h3-15,17,25H,16H2,1-2H3.
What are the key properties of 7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one?
7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 454.96 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-methoxyphenyl)-1-methyl-3-(naphthalen-2-ylmethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 11712181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).