5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C16H13F2N3O2 — CID 126811862

IUPAC5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(C(=O)c2ncc(F)cc2F)c2ccccc2NC1=O
InChIInChI=1S/C16H13F2N3O2/c1-9-8-21(13-5-3-2-4-12(13)20-15(9)22)16(23)14-11(18)6-10(17)7-19-14/h2-7,9H,8H2,1H3,(H,20,22)
InChIKeyZJYIHVNQVHMYDU-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.59
Rot. Bonds1

About 5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 126811862) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID126811862
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(C(=O)c2ncc(F)cc2F)c2ccccc2NC1=O
InChIInChI=1S/C16H13F2N3O2/c1-9-8-21(13-5-3-2-4-12(13)20-15(9)22)16(23)14-11(18)6-10(17)7-19-14/h2-7,9H,8H2,1H3,(H,20,22)
InChIKeyZJYIHVNQVHMYDU-UHFFFAOYSA-N
XLogP2.59
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 126811862) is 5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CN(C(=O)c2ncc(F)cc2F)c2ccccc2NC1=O.
What is the InChIKey of 5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is ZJYIHVNQVHMYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c1-9-8-21(13-5-3-2-4-12(13)20-15(9)22)16(23)14-11(18)6-10(17)7-19-14/h2-7,9H,8H2,1H3,(H,20,22).
What are the key properties of 5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 317.30 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoropyridine-2-carbonyl)-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 126811862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).