(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

C15H14FN3O — CID 115737094

IUPAC(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESO=C(c1cncc(F)c1)N1CCNCc2ccccc21
InChIInChI=1S/C15H14FN3O/c16-13-7-12(9-18-10-13)15(20)19-6-5-17-8-11-3-1-2-4-14(11)19/h1-4,7,9-10,17H,5-6,8H2
InChIKeyIPZLJCKLTNYSJY-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.97
Rot. Bonds1

About (5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone

(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (PubChem CID 115737094) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
PubChem CID115737094
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
SMILESO=C(c1cncc(F)c1)N1CCNCc2ccccc21
InChIInChI=1S/C15H14FN3O/c16-13-7-12(9-18-10-13)15(20)19-6-5-17-8-11-3-1-2-4-14(11)19/h1-4,7,9-10,17H,5-6,8H2
InChIKeyIPZLJCKLTNYSJY-UHFFFAOYSA-N
XLogP1.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of (5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone (CID 115737094) is (5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for (5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for (5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is O=C(c1cncc(F)c1)N1CCNCc2ccccc21.
What is the InChIKey of (5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is IPZLJCKLTNYSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O/c16-13-7-12(9-18-10-13)15(20)19-6-5-17-8-11-3-1-2-4-14(11)19/h1-4,7,9-10,17H,5-6,8H2.
What are the key properties of (5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone?
(5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 271.30 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 115737094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).