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

C19H12ClFN4O — CID 118586592

IUPAC4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3cccnc3F)cc2N1
InChIInChI=1S/C19H12ClFN4O/c20-17-9-12(5-7-22-17)15-10-18(26)25-16-8-11(3-4-14(16)24-15)13-2-1-6-23-19(13)21/h1-9H,10H2,(H,25,26)
InChIKeyYFFZURZDHSGRIO-UHFFFAOYSA-N
MW366.78 g/mol
LogP4.40
Rot. Bonds2

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

4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 118586592) has the molecular formula C19H12ClFN4O and a molecular weight of 366.78 g/mol. Its IUPAC name is 4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID118586592
Molecular FormulaC19H12ClFN4O
Molecular Weight366.78 g/mol
Exact Mass366.07
IUPAC Name4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3cccnc3F)cc2N1
InChIInChI=1S/C19H12ClFN4O/c20-17-9-12(5-7-22-17)15-10-18(26)25-16-8-11(3-4-14(16)24-15)13-2-1-6-23-19(13)21/h1-9H,10H2,(H,25,26)
InChIKeyYFFZURZDHSGRIO-UHFFFAOYSA-N
XLogP4.40
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 118586592) is 4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2ccnc(Cl)c2)=Nc2ccc(-c3cccnc3F)cc2N1.
What is the InChIKey of 4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is YFFZURZDHSGRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O/c20-17-9-12(5-7-22-17)15-10-18(26)25-16-8-11(3-4-14(16)24-15)13-2-1-6-23-19(13)21/h1-9H,10H2,(H,25,26).
What are the key properties of 4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 366.78 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-pyridinyl)-8-(2-fluoro-3-pyridinyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 118586592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).