8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C20H13ClFN3O — CID 22317894

IUPAC8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccccn3)c2)=Nc2cc(F)c(Cl)cc2N1
InChIInChI=1S/C20H13ClFN3O/c21-14-9-18-19(10-15(14)22)24-17(11-20(26)25-18)13-5-3-4-12(8-13)16-6-1-2-7-23-16/h1-10H,11H2,(H,25,26)
InChIKeyXNUQGEHGRVRXFB-UHFFFAOYSA-N
MW365.80 g/mol
LogP5.00
Rot. Bonds2

About 8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one

8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317894) has the molecular formula C20H13ClFN3O and a molecular weight of 365.80 g/mol. Its IUPAC name is 8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317894
Molecular FormulaC20H13ClFN3O
Molecular Weight365.80 g/mol
Exact Mass365.07
IUPAC Name8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccccn3)c2)=Nc2cc(F)c(Cl)cc2N1
InChIInChI=1S/C20H13ClFN3O/c21-14-9-18-19(10-15(14)22)24-17(11-20(26)25-18)13-5-3-4-12(8-13)16-6-1-2-7-23-16/h1-10H,11H2,(H,25,26)
InChIKeyXNUQGEHGRVRXFB-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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317894) is 8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3ccccn3)c2)=Nc2cc(F)c(Cl)cc2N1.
What is the InChIKey of 8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is XNUQGEHGRVRXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O/c21-14-9-18-19(10-15(14)22)24-17(11-20(26)25-18)13-5-3-4-12(8-13)16-6-1-2-7-23-16/h1-10H,11H2,(H,25,26).
What are the key properties of 8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-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 8-chloro-7-fluoro-4-(3-pyridin-2-ylphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).