9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

C17H19F3N2O2 — CID 90219401

IUPAC9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESCC(=O)C12CCCN1C(=O)CCNC2c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-11(23)16-8-4-10-22(16)14(24)7-9-21-15(16)12-5-2-3-6-13(12)17(18,19)20/h2-3,5-6,15,21H,4,7-10H2,1H3
InChIKeyCXHJAAXIQVXCDK-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.69
Rot. Bonds2

About 9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one

9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (PubChem CID 90219401) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.

Molecular Properties

Compound Name9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
PubChem CID90219401
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one
SMILESCC(=O)C12CCCN1C(=O)CCNC2c1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-11(23)16-8-4-10-22(16)14(24)7-9-21-15(16)12-5-2-3-6-13(12)17(18,19)20/h2-3,5-6,15,21H,4,7-10H2,1H3
InChIKeyCXHJAAXIQVXCDK-UHFFFAOYSA-N
XLogP2.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The IUPAC name of 9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one (CID 90219401) is 9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one.
What is the SMILES notation for 9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The canonical SMILES for 9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is CC(=O)C12CCCN1C(=O)CCNC2c1ccccc1C(F)(F)F.
What is the InChIKey of 9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
The InChIKey is CXHJAAXIQVXCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-11(23)16-8-4-10-22(16)14(24)7-9-21-15(16)12-5-2-3-6-13(12)17(18,19)20/h2-3,5-6,15,21H,4,7-10H2,1H3.
What are the key properties of 9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one?
9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one has a molecular weight of 340.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-acetyl-1-[2-(trifluoromethyl)phenyl]-2,3,4,7,8,9-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-5-one is sourced from PubChem (CID 90219401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).