[(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone

C22H19NO — CID 177495909

IUPAC[(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1[C@@H]2c3ccccc3[C@H]1[C@H]1[C@@H]2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C22H19NO/c24-22(13-6-2-1-3-7-13)23-20-16-8-4-5-9-17(16)21(23)19-15-11-10-14(12-15)18(19)20/h1-11,14-15,18-21H,12H2/t14-,15+,18-,19+,20+,21-
InChIKeyLZERAYZUBYNNAZ-SBZQLOFLSA-N
MW313.40 g/mol
LogP4.38
Rot. Bonds1

About [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone

[(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone (PubChem CID 177495909) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone
PubChem CID177495909
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name[(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1[C@@H]2c3ccccc3[C@H]1[C@H]1[C@@H]2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C22H19NO/c24-22(13-6-2-1-3-7-13)23-20-16-8-4-5-9-17(16)21(23)19-15-11-10-14(12-15)18(19)20/h1-11,14-15,18-21H,12H2/t14-,15+,18-,19+,20+,21-
InChIKeyLZERAYZUBYNNAZ-SBZQLOFLSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone with MolForge

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Related Compounds

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CID 15154157
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone?
The IUPAC name of [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone (CID 177495909) is [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone?
The canonical SMILES for [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone is O=C(c1ccccc1)N1[C@@H]2c3ccccc3[C@H]1[C@H]1[C@@H]2[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone?
The InChIKey is LZERAYZUBYNNAZ-SBZQLOFLSA-N. The full InChI is InChI=1S/C22H19NO/c24-22(13-6-2-1-3-7-13)23-20-16-8-4-5-9-17(16)21(23)19-15-11-10-14(12-15)18(19)20/h1-11,14-15,18-21H,12H2/t14-,15+,18-,19+,20+,21-.
What are the key properties of [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone?
[(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone has a molecular weight of 313.40 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone is sourced from PubChem (CID 177495909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).