4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one

C20H14ClN3O — CID 118577234

IUPAC4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3ccccc3)cc2N1
InChIInChI=1S/C20H14ClN3O/c21-19-11-15(8-9-22-19)17-12-20(25)24-18-10-14(6-7-16(18)23-17)13-4-2-1-3-5-13/h1-11H,12H2,(H,24,25)
InChIKeyDCRRRWIFRROONK-UHFFFAOYSA-N
MW347.81 g/mol
LogP4.86
Rot. Bonds2

About 4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one

4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 118577234) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID118577234
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3ccccc3)cc2N1
InChIInChI=1S/C20H14ClN3O/c21-19-11-15(8-9-22-19)17-12-20(25)24-18-10-14(6-7-16(18)23-17)13-4-2-1-3-5-13/h1-11H,12H2,(H,24,25)
InChIKeyDCRRRWIFRROONK-UHFFFAOYSA-N
XLogP4.86
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-(4-chlorophenyl)-4-(2-chloro-4-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 118586577
3-[8-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224678
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
CID 22224626
4-(3-chlorothiophen-2-yl)-8-pyridin-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22224653
8-chloro-4-[3-(2-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317537
8-chloro-4-[3-(2-ethyl-4-pyridinyl)phenyl]-7-methyl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317526
8-(2-fluorophenyl)-4-(3-pyrimidin-5-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317433
3-[4-(3-cyanophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-8-yl]benzoic acid
CID 71284212
8-fluoro-4-[3-(6-methyl-3-pyridinyl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317818
8-chloro-4-[3-(6-methylpyrimidin-4-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317487
8-chloro-7-methyl-4-(3-pyridazin-4-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317570
7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22318011

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one (CID 118577234) is 4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3ccccc3)cc2N1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is DCRRRWIFRROONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O/c21-19-11-15(8-9-22-19)17-12-20(25)24-18-10-14(6-7-16(18)23-17)13-4-2-1-3-5-13/h1-11H,12H2,(H,24,25).
What are the key properties of 4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 347.81 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-8-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 118577234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).