7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C20H14ClN3O — CID 167814327

IUPAC7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(-c3ccc(Cl)nc3)ccc2N1
InChIInChI=1S/C20H14ClN3O/c21-18-9-7-15(11-22-18)14-6-8-17-16(10-14)20(23-12-19(25)24-17)13-4-2-1-3-5-13/h1-11H,12H2,(H,24,25)
InChIKeyAMIVMKWYAKLHTB-UHFFFAOYSA-N
MW347.81 g/mol
LogP4.19
Rot. Bonds2

About 7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 167814327) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID167814327
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2)c2cc(-c3ccc(Cl)nc3)ccc2N1
InChIInChI=1S/C20H14ClN3O/c21-18-9-7-15(11-22-18)14-6-8-17-16(10-14)20(23-12-19(25)24-17)13-4-2-1-3-5-13/h1-11H,12H2,(H,24,25)
InChIKeyAMIVMKWYAKLHTB-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
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

7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;hydrochloride
CID 163994713
7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;methylcyclopropane
CID 169181138
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
Nitrazepam sodium
CID 176507617
7-fluoro-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;5-(4-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;7-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 161006111
7-(1-hydroxypropyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 161069194
6,7-dichloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 24788422
7,9-dichloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 24788421
7-[2-(oxan-4-yl)pyrazol-3-yl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 166304765
7-chloro-5-(3-methoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 12522161
7-[(4-chlorophenyl)-imidazol-1-ylmethyl]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 69019508
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370

Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 167814327) is 7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2)c2cc(-c3ccc(Cl)nc3)ccc2N1.
What is the InChIKey of 7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is AMIVMKWYAKLHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O/c21-18-9-7-15(11-22-18)14-6-8-17-16(10-14)20(23-12-19(25)24-17)13-4-2-1-3-5-13/h1-11H,12H2,(H,24,25).
What are the key properties of 7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 347.81 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-3-pyridinyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 167814327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).