3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one

C16H20F2N2O — CID 135383096

IUPAC3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one
SMILESCC1(C)CCCN2CCC(c3ccc(F)c(F)c3)N2C1=O
InChIInChI=1S/C16H20F2N2O/c1-16(2)7-3-8-19-9-6-14(20(19)15(16)21)11-4-5-12(17)13(18)10-11/h4-5,10,14H,3,6-9H2,1-2H3
InChIKeyQSPGMCGSCMXMNL-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.28
Rot. Bonds1

About 3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one

3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one (PubChem CID 135383096) has the molecular formula C16H20F2N2O and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one
PubChem CID135383096
Molecular FormulaC16H20F2N2O
Molecular Weight294.34 g/mol
Exact Mass294.15
IUPAC Name3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one
SMILESCC1(C)CCCN2CCC(c3ccc(F)c(F)c3)N2C1=O
InChIInChI=1S/C16H20F2N2O/c1-16(2)7-3-8-19-9-6-14(20(19)15(16)21)11-4-5-12(17)13(18)10-11/h4-5,10,14H,3,6-9H2,1-2H3
InChIKeyQSPGMCGSCMXMNL-UHFFFAOYSA-N
XLogP3.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one?
The IUPAC name of 3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one (CID 135383096) is 3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one is CC1(C)CCCN2CCC(c3ccc(F)c(F)c3)N2C1=O.
What is the InChIKey of 3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one?
The InChIKey is QSPGMCGSCMXMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O/c1-16(2)7-3-8-19-9-6-14(20(19)15(16)21)11-4-5-12(17)13(18)10-11/h4-5,10,14H,3,6-9H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one?
3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one has a molecular weight of 294.34 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-6,6-dimethyl-1,2,3,7,8,9-hexahydropyrazolo[1,2-a]diazepin-5-one is sourced from PubChem (CID 135383096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).