(1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C16H24N2O — CID 44592967

IUPAC(1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H24N2O/c1-2-3-4-8-17-10-13-9-14(12-17)15-6-5-7-16(19)18(15)11-13/h5-7,13-14H,2-4,8-12H2,1H3/t13-,14+/m0/s1
InChIKeyYKPIVRMIFPFYRZ-UONOGXRCSA-N
MW260.38 g/mol
LogP2.46
Rot. Bonds4

About (1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 44592967) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID44592967
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCCCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H24N2O/c1-2-3-4-8-17-10-13-9-14(12-17)15-6-5-7-16(19)18(15)11-13/h5-7,13-14H,2-4,8-12H2,1H3/t13-,14+/m0/s1
InChIKeyYKPIVRMIFPFYRZ-UONOGXRCSA-N
XLogP2.46
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 44592967) is (1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCCCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is YKPIVRMIFPFYRZ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24N2O/c1-2-3-4-8-17-10-13-9-14(12-17)15-6-5-7-16(19)18(15)11-13/h5-7,13-14H,2-4,8-12H2,1H3/t13-,14+/m0/s1.
What are the key properties of (1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 260.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-pentyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 44592967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).