(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione

C26H33NO2 — CID 22296712

IUPAC(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1CCCCCCC1=C1CCCCCC[C@H]12
InChIInChI=1S/C26H33NO2/c28-25-23-21-16-10-3-1-8-14-19(21)20-15-9-2-4-11-17-22(20)24(23)26(29)27(25)18-12-6-5-7-13-18/h5-7,12-13,21-24H,1-4,8-11,14-17H2/t21-,22+,23+,24-
InChIKeyPFRBAYXDYPAWEQ-NVPYSNMXSA-N
MW391.56 g/mol
LogP6.04
Rot. Bonds1

About (1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione

(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione (PubChem CID 22296712) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
PubChem CID22296712
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1CCCCCCC1=C1CCCCCC[C@H]12
InChIInChI=1S/C26H33NO2/c28-25-23-21-16-10-3-1-8-14-19(21)20-15-9-2-4-11-17-22(20)24(23)26(29)27(25)18-12-6-5-7-13-18/h5-7,12-13,21-24H,1-4,8-11,14-17H2/t21-,22+,23+,24-
InChIKeyPFRBAYXDYPAWEQ-NVPYSNMXSA-N
XLogP6.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 7299575
(3aS,3bR,9aS,9bS)-2-(4-bromophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
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CID 7221326
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CID 7111732
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CID 100871293
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
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(15R,19R)-17-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 51463995
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CID 5192921
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CID 1388990
(3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione (CID 22296712) is (1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1CCCCCCC1=C1CCCCCC[C@H]12.
What is the InChIKey of (1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione?
The InChIKey is PFRBAYXDYPAWEQ-NVPYSNMXSA-N. The full InChI is InChI=1S/C26H33NO2/c28-25-23-21-16-10-3-1-8-14-19(21)20-15-9-2-4-11-17-22(20)24(23)26(29)27(25)18-12-6-5-7-13-18/h5-7,12-13,21-24H,1-4,8-11,14-17H2/t21-,22+,23+,24-.
What are the key properties of (1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione?
(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione has a molecular weight of 391.56 g/mol, XLogP of 6.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione is sourced from PubChem (CID 22296712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).