2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C19H28N4 — CID 162630297

IUPAC2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCC1(C)[C@H]2CC=C(CN3CCc4nc(C5CC5)nn4CC3)[C@@H]1C2
InChIInChI=1S/C19H28N4/c1-19(2)15-6-5-14(16(19)11-15)12-22-8-7-17-20-18(13-3-4-13)21-23(17)10-9-22/h5,13,15-16H,3-4,6-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyWCZFOEPKIFOVIF-HOTGVXAUSA-N
MW312.46 g/mol
LogP3.01
Rot. Bonds3

About 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162630297) has the molecular formula C19H28N4 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162630297
Molecular FormulaC19H28N4
Molecular Weight312.46 g/mol
Exact Mass312.23
IUPAC Name2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCC1(C)[C@H]2CC=C(CN3CCc4nc(C5CC5)nn4CC3)[C@@H]1C2
InChIInChI=1S/C19H28N4/c1-19(2)15-6-5-14(16(19)11-15)12-22-8-7-17-20-18(13-3-4-13)21-23(17)10-9-22/h5,13,15-16H,3-4,6-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyWCZFOEPKIFOVIF-HOTGVXAUSA-N
XLogP3.01
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine with MolForge

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Related Compounds

7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42418690
7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42449719
7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-2-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162635567

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 162630297) is 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is CC1(C)[C@H]2CC=C(CN3CCc4nc(C5CC5)nn4CC3)[C@@H]1C2.
What is the InChIKey of 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is WCZFOEPKIFOVIF-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28N4/c1-19(2)15-6-5-14(16(19)11-15)12-22-8-7-17-20-18(13-3-4-13)21-23(17)10-9-22/h5,13,15-16H,3-4,6-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 312.46 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162630297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).