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

C20H13ClFN3O — CID 118586580

IUPAC4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIInChI=1S/C20H13ClFN3O/c21-19-10-13(7-8-23-19)17-11-20(26)25-18-9-12(5-6-16(18)24-17)14-3-1-2-4-15(14)22/h1-10H,11H2,(H,25,26)
InChIKeyMPGHDNWWYFGXOJ-UHFFFAOYSA-N
MW365.80 g/mol
LogP5.00
Rot. Bonds2

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

4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 118586580) has the molecular formula C20H13ClFN3O and a molecular weight of 365.80 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID118586580
Molecular FormulaC20H13ClFN3O
Molecular Weight365.80 g/mol
Exact Mass365.07
IUPAC Name4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3ccccc3F)cc2N1
InChIInChI=1S/C20H13ClFN3O/c21-19-10-13(7-8-23-19)17-11-20(26)25-18-9-12(5-6-16(18)24-17)14-3-1-2-4-15(14)22/h1-10H,11H2,(H,25,26)
InChIKeyMPGHDNWWYFGXOJ-UHFFFAOYSA-N
XLogP5.00
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.80
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 118586580) is 4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3ccccc3F)cc2N1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is MPGHDNWWYFGXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O/c21-19-10-13(7-8-23-19)17-11-20(26)25-18-9-12(5-6-16(18)24-17)14-3-1-2-4-15(14)22/h1-10H,11H2,(H,25,26).
What are the key properties of 4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(2-chloro-4-pyridinyl)-8-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 365.80 g/mol, XLogP of 5.00, 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-(2-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 118586580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).