1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone

C19H19F2N3O3 — CID 126771087

IUPAC1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(OCC(F)F)nc2)c2ccccc21
InChIInChI=1S/C19H19F2N3O3/c1-13(25)23-9-4-10-24(16-6-3-2-5-15(16)23)19(26)14-7-8-18(22-11-14)27-12-17(20)21/h2-3,5-8,11,17H,4,9-10,12H2,1H3
InChIKeyKAUKSKSZSLENHY-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.13
Rot. Bonds4

About 1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone

1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (PubChem CID 126771087) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
PubChem CID126771087
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc(OCC(F)F)nc2)c2ccccc21
InChIInChI=1S/C19H19F2N3O3/c1-13(25)23-9-4-10-24(16-6-3-2-5-15(16)23)19(26)14-7-8-18(22-11-14)27-12-17(20)21/h2-3,5-8,11,17H,4,9-10,12H2,1H3
InChIKeyKAUKSKSZSLENHY-UHFFFAOYSA-N
XLogP3.13
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The IUPAC name of 1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (CID 126771087) is 1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The canonical SMILES for 1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc(OCC(F)F)nc2)c2ccccc21.
What is the InChIKey of 1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The InChIKey is KAUKSKSZSLENHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-13(25)23-9-4-10-24(16-6-3-2-5-15(16)23)19(26)14-7-8-18(22-11-14)27-12-17(20)21/h2-3,5-8,11,17H,4,9-10,12H2,1H3.
What are the key properties of 1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone has a molecular weight of 375.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is sourced from PubChem (CID 126771087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).