5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C22H33FN4 — CID 56906636

IUPAC5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCC1(C)[C@H]2CC=C(CN3CCCn4nc(CN5CC[C@H](F)C5)cc4C3)[C@@H]1C2
InChIInChI=1S/C22H33FN4/c1-22(2)17-5-4-16(21(22)10-17)12-25-7-3-8-27-20(15-25)11-19(24-27)14-26-9-6-18(23)13-26/h4,11,17-18,21H,3,5-10,12-15H2,1-2H3/t17-,18-,21-/m0/s1
InChIKeyBWDOIYXCJYBONW-WFXMLNOXSA-N
MW372.53 g/mol
LogP3.62
Rot. Bonds4

About 5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 56906636) has the molecular formula C22H33FN4 and a molecular weight of 372.53 g/mol. Its IUPAC name is 5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID56906636
Molecular FormulaC22H33FN4
Molecular Weight372.53 g/mol
Exact Mass372.27
IUPAC Name5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCC1(C)[C@H]2CC=C(CN3CCCn4nc(CN5CC[C@H](F)C5)cc4C3)[C@@H]1C2
InChIInChI=1S/C22H33FN4/c1-22(2)17-5-4-16(21(22)10-17)12-25-7-3-8-27-20(15-25)11-19(24-27)14-26-9-6-18(23)13-26/h4,11,17-18,21H,3,5-10,12-15H2,1-2H3/t17-,18-,21-/m0/s1
InChIKeyBWDOIYXCJYBONW-WFXMLNOXSA-N
XLogP3.62
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.62
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-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 56906636) is 5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is CC1(C)[C@H]2CC=C(CN3CCCn4nc(CN5CC[C@H](F)C5)cc4C3)[C@@H]1C2.
What is the InChIKey of 5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is BWDOIYXCJYBONW-WFXMLNOXSA-N. The full InChI is InChI=1S/C22H33FN4/c1-22(2)17-5-4-16(21(22)10-17)12-25-7-3-8-27-20(15-25)11-19(24-27)14-26-9-6-18(23)13-26/h4,11,17-18,21H,3,5-10,12-15H2,1-2H3/t17-,18-,21-/m0/s1.
What are the key properties of 5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 372.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56906636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).