(1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

C18H19NO — CID 162667753

IUPAC(1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESO=C1C=C[C@H](NCc2ccccc2)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H19NO/c20-16-9-8-15(19-11-12-4-2-1-3-5-12)17-13-6-7-14(10-13)18(16)17/h1-9,13-15,17-19H,10-11H2/t13-,14+,15+,17-,18+/m1/s1
InChIKeyRWOYGDPHPIQQMK-WBOSRHFRSA-N
MW265.36 g/mol
LogP2.72
Rot. Bonds3

About (1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one

(1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (PubChem CID 162667753) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
PubChem CID162667753
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
SMILESO=C1C=C[C@H](NCc2ccccc2)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H19NO/c20-16-9-8-15(19-11-12-4-2-1-3-5-12)17-13-6-7-14(10-13)18(16)17/h1-9,13-15,17-19H,10-11H2/t13-,14+,15+,17-,18+/m1/s1
InChIKeyRWOYGDPHPIQQMK-WBOSRHFRSA-N
XLogP2.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.72
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 (1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The IUPAC name of (1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one (CID 162667753) is (1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one.
What is the SMILES notation for (1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The canonical SMILES for (1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is O=C1C=C[C@H](NCc2ccccc2)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
The InChIKey is RWOYGDPHPIQQMK-WBOSRHFRSA-N. The full InChI is InChI=1S/C18H19NO/c20-16-9-8-15(19-11-12-4-2-1-3-5-12)17-13-6-7-14(10-13)18(16)17/h1-9,13-15,17-19H,10-11H2/t13-,14+,15+,17-,18+/m1/s1.
What are the key properties of (1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one?
(1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one has a molecular weight of 265.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S)-6-(benzylamino)tricyclo[6.2.1.02,7]undeca-4,9-dien-3-one is sourced from PubChem (CID 162667753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).