8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one

C23H20ClN3O — CID 22317358

IUPAC8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCc1ccc(-c2cccc(C3=Nc4cc(C)c(Cl)cc4NC(=O)C3)c2)cn1
InChIInChI=1S/C23H20ClN3O/c1-3-18-8-7-17(13-25-18)15-5-4-6-16(10-15)20-12-23(28)27-22-11-19(24)14(2)9-21(22)26-20/h4-11,13H,3,12H2,1-2H3,(H,27,28)
InChIKeyOBGDKVSZBRHXNR-UHFFFAOYSA-N
MW389.89 g/mol
LogP5.74
Rot. Bonds3

About 8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one

8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317358) has the molecular formula C23H20ClN3O and a molecular weight of 389.89 g/mol. Its IUPAC name is 8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317358
Molecular FormulaC23H20ClN3O
Molecular Weight389.89 g/mol
Exact Mass389.13
IUPAC Name8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCCc1ccc(-c2cccc(C3=Nc4cc(C)c(Cl)cc4NC(=O)C3)c2)cn1
InChIInChI=1S/C23H20ClN3O/c1-3-18-8-7-17(13-25-18)15-5-4-6-16(10-15)20-12-23(28)27-22-11-19(24)14(2)9-21(22)26-20/h4-11,13H,3,12H2,1-2H3,(H,27,28)
InChIKeyOBGDKVSZBRHXNR-UHFFFAOYSA-N
XLogP5.74
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317358) is 8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one is CCc1ccc(-c2cccc(C3=Nc4cc(C)c(Cl)cc4NC(=O)C3)c2)cn1.
What is the InChIKey of 8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is OBGDKVSZBRHXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O/c1-3-18-8-7-17(13-25-18)15-5-4-6-16(10-15)20-12-23(28)27-22-11-19(24)14(2)9-21(22)26-20/h4-11,13H,3,12H2,1-2H3,(H,27,28).
What are the key properties of 8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one?
8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 389.89 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[3-(6-ethyl-3-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).