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

C20H30F2N4 — CID 56910637

IUPAC5-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFC1(F)CCN(Cc2cc3n(n2)CCCN(CC2CC=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
InChIKeyVXLBJLHFDVRALC-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.68
Rot. Bonds4

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

5-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 56910637) has the molecular formula C20H30F2N4 and a molecular weight of 364.48 g/mol. Its IUPAC name is 5-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID56910637
Molecular FormulaC20H30F2N4
Molecular Weight364.48 g/mol
Exact Mass364.24
IUPAC Name5-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFC1(F)CCN(Cc2cc3n(n2)CCCN(CC2CC=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
InChIKeyVXLBJLHFDVRALC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 56910637) is 5-(cyclohex-3-en-1-ylmethyl)-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-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-(cyclohex-3-en-1-ylmethyl)-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(CC2CC=CCC2)C3)CC1.
What is the InChIKey of 5-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is VXLBJLHFDVRALC-UHFFFAOYSA-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.
What are the key properties of 5-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-(cyclohex-3-en-1-ylmethyl)-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-(cyclohex-3-en-1-ylmethyl)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56910637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).