2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone

C16H23F2N3O — CID 119050418

IUPAC2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(CC(F)F)n1)N1CCCCC2CCCCC21
InChIInChI=1S/C16H23F2N3O/c17-15(18)11-20-10-8-13(19-20)16(22)21-9-4-3-6-12-5-1-2-7-14(12)21/h8,10,12,14-15H,1-7,9,11H2
InChIKeyCCDLZZVHSKFXIY-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.33
Rot. Bonds3

About 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone

2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone (PubChem CID 119050418) has the molecular formula C16H23F2N3O and a molecular weight of 311.38 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone
PubChem CID119050418
Molecular FormulaC16H23F2N3O
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(CC(F)F)n1)N1CCCCC2CCCCC21
InChIInChI=1S/C16H23F2N3O/c17-15(18)11-20-10-8-13(19-20)16(22)21-9-4-3-6-12-5-1-2-7-14(12)21/h8,10,12,14-15H,1-7,9,11H2
InChIKeyCCDLZZVHSKFXIY-UHFFFAOYSA-N
XLogP3.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone?
The IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone (CID 119050418) is 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone?
The canonical SMILES for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone is O=C(c1ccn(CC(F)F)n1)N1CCCCC2CCCCC21.
What is the InChIKey of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone?
The InChIKey is CCDLZZVHSKFXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O/c17-15(18)11-20-10-8-13(19-20)16(22)21-9-4-3-6-12-5-1-2-7-14(12)21/h8,10,12,14-15H,1-7,9,11H2.
What are the key properties of 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone?
2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone has a molecular weight of 311.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 119050418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).