(9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine

C17H28N2 — CID 138626435

IUPAC(9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine
SMILESCC1=C(C)C[C@H]2NC(C3CCCCC3)C=NCC2C1
InChIInChI=1S/C17H28N2/c1-12-8-15-10-18-11-17(14-6-4-3-5-7-14)19-16(15)9-13(12)2/h11,14-17,19H,3-10H2,1-2H3/t15?,16-,17?/m1/s1
InChIKeyDZRIMDWFEQPHHE-AQFXKWCLSA-N
MW260.42 g/mol
LogP3.72
Rot. Bonds1

About (9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine

(9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine (PubChem CID 138626435) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is (9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name(9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine
PubChem CID138626435
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Name(9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine
SMILESCC1=C(C)C[C@H]2NC(C3CCCCC3)C=NCC2C1
InChIInChI=1S/C17H28N2/c1-12-8-15-10-18-11-17(14-6-4-3-5-7-14)19-16(15)9-13(12)2/h11,14-17,19H,3-10H2,1-2H3/t15?,16-,17?/m1/s1
InChIKeyDZRIMDWFEQPHHE-AQFXKWCLSA-N
XLogP3.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
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 (9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine?
The IUPAC name of (9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine (CID 138626435) is (9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine.
What is the SMILES notation for (9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine?
The canonical SMILES for (9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine is CC1=C(C)C[C@H]2NC(C3CCCCC3)C=NCC2C1.
What is the InChIKey of (9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine?
The InChIKey is DZRIMDWFEQPHHE-AQFXKWCLSA-N. The full InChI is InChI=1S/C17H28N2/c1-12-8-15-10-18-11-17(14-6-4-3-5-7-14)19-16(15)9-13(12)2/h11,14-17,19H,3-10H2,1-2H3/t15?,16-,17?/m1/s1.
What are the key properties of (9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine?
(9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine has a molecular weight of 260.42 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-cyclohexyl-7,8-dimethyl-2,5,5a,6,9,9a-hexahydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 138626435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).