8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one

C23H20ClN3O — CID 122435434

IUPAC8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one
SMILESC=C1NC(Cc2ccc(-c3ccncc3)cc2)C(=O)N(C)c2cc(Cl)ccc21
InChIInChI=1S/C23H20ClN3O/c1-15-20-8-7-19(24)14-22(20)27(2)23(28)21(26-15)13-16-3-5-17(6-4-16)18-9-11-25-12-10-18/h3-12,14,21,26H,1,13H2,2H3
InChIKeyJTMKGQLNNBLWSJ-UHFFFAOYSA-N
MW389.89 g/mol
LogP4.55
Rot. Bonds3

About 8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one

8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one (PubChem CID 122435434) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one
PubChem CID122435434
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one
SMILESC=C1NC(Cc2ccc(-c3ccncc3)cc2)C(=O)N(C)c2cc(Cl)ccc21
InChIInChI=1S/C23H20ClN3O/c1-15-20-8-7-19(24)14-22(20)27(2)23(28)21(26-15)13-16-3-5-17(6-4-16)18-9-11-25-12-10-18/h3-12,14,21,26H,1,13H2,2H3
InChIKeyJTMKGQLNNBLWSJ-UHFFFAOYSA-N
XLogP4.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one (CID 122435434) is 8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one is C=C1NC(Cc2ccc(-c3ccncc3)cc2)C(=O)N(C)c2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is JTMKGQLNNBLWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-15-20-8-7-19(24)14-22(20)27(2)23(28)21(26-15)13-16-3-5-17(6-4-16)18-9-11-25-12-10-18/h3-12,14,21,26H,1,13H2,2H3.
What are the key properties of 8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one?
8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 389.89 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-methyl-5-methylidene-3-[(4-pyridin-4-ylphenyl)methyl]-3,4-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 122435434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).