(9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine

C16H26N2 — CID 118311917

IUPAC(9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine
SMILESCC1CC=CC(C2NCCC3=CCCC[C@@H]3N2)C1
InChIInChI=1S/C16H26N2/c1-12-5-4-7-14(11-12)16-17-10-9-13-6-2-3-8-15(13)18-16/h4,6-7,12,14-18H,2-3,5,8-11H2,1H3/t12?,14?,15-,16?/m0/s1
InChIKeyPYGTVBBKNXFOPX-YLECJSOOSA-N
MW246.40 g/mol
LogP2.98
Rot. Bonds1

About (9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine

(9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine (PubChem CID 118311917) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is (9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine.

Molecular Properties

Compound Name(9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine
PubChem CID118311917
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name(9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine
SMILESCC1CC=CC(C2NCCC3=CCCC[C@@H]3N2)C1
InChIInChI=1S/C16H26N2/c1-12-5-4-7-14(11-12)16-17-10-9-13-6-2-3-8-15(13)18-16/h4,6-7,12,14-18H,2-3,5,8-11H2,1H3/t12?,14?,15-,16?/m0/s1
InChIKeyPYGTVBBKNXFOPX-YLECJSOOSA-N
XLogP2.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine?
The IUPAC name of (9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine (CID 118311917) is (9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine.
What is the SMILES notation for (9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine?
The canonical SMILES for (9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine is CC1CC=CC(C2NCCC3=CCCC[C@@H]3N2)C1.
What is the InChIKey of (9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine?
The InChIKey is PYGTVBBKNXFOPX-YLECJSOOSA-N. The full InChI is InChI=1S/C16H26N2/c1-12-5-4-7-14(11-12)16-17-10-9-13-6-2-3-8-15(13)18-16/h4,6-7,12,14-18H,2-3,5,8-11H2,1H3/t12?,14?,15-,16?/m0/s1.
What are the key properties of (9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine?
(9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine has a molecular weight of 246.40 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-(5-methylcyclohex-2-en-1-yl)-2,3,4,5,7,8,9,9a-octahydro-1H-1,3-benzodiazepine is sourced from PubChem (CID 118311917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).