5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C20H30F2N4 — CID 95725505

IUPAC5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFC1(F)CCN(Cc2cc3n(n2)CCCN(C[C@@H]2CC=CCC2)C3)CC1
InChIInChI=1S/C20H30F2N4/c21-20(22)7-11-24(12-8-20)15-18-13-19-16-25(9-4-10-26(19)23-18)14-17-5-2-1-3-6-17/h1-2,13,17H,3-12,14-16H2/t17-/m1/s1
InChIKeyVXLBJLHFDVRALC-QGZVFWFLSA-N
MW364.48 g/mol
LogP3.68
Rot. Bonds4

About 5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 95725505) has the molecular formula C20H30F2N4 and a molecular weight of 364.48 g/mol. Its IUPAC name is 5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID95725505
Molecular FormulaC20H30F2N4
Molecular Weight364.48 g/mol
Exact Mass364.24
IUPAC Name5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFC1(F)CCN(Cc2cc3n(n2)CCCN(C[C@@H]2CC=CCC2)C3)CC1
InChIInChI=1S/C20H30F2N4/c21-20(22)7-11-24(12-8-20)15-18-13-19-16-25(9-4-10-26(19)23-18)14-17-5-2-1-3-6-17/h1-2,13,17H,3-12,14-16H2/t17-/m1/s1
InChIKeyVXLBJLHFDVRALC-QGZVFWFLSA-N
XLogP3.68
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 56910637
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CID 95716135
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CID 126790761
CID 126790761
CID 140925078
CID 140925078
CID 145285388
CID 145285388
CID 156469908
CID 156469908
CID 162779243
CID 162779243
CID 166507350
CID 166507350
CID 176853008
CID 176853008
CID 178265635
CID 178265635
CID 56906636
CID 56906636
CID 56909002
CID 56909002

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 95725505) is 5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is FC1(F)CCN(Cc2cc3n(n2)CCCN(C[C@@H]2CC=CCC2)C3)CC1.
What is the InChIKey of 5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is VXLBJLHFDVRALC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30F2N4/c21-20(22)7-11-24(12-8-20)15-18-13-19-16-25(9-4-10-26(19)23-18)14-17-5-2-1-3-6-17/h1-2,13,17H,3-12,14-16H2/t17-/m1/s1.
What are the key properties of 5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 364.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 95725505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).