2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one

C20H21NO — CID 123845372

IUPAC2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one
SMILESO=C1C=C2C3C=CC=CC3=C3CN4CC=CC4CC3C2CC1
InChIInChI=1S/C20H21NO/c22-14-7-8-17-18-10-13-4-3-9-21(13)12-20(18)16-6-2-1-5-15(16)19(17)11-14/h1-6,11,13,15,17-18H,7-10,12H2
InChIKeyYRHJYSVBQLHODD-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.20
Rot. Bonds

About 2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one

2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one (PubChem CID 123845372) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one.

Molecular Properties

Compound Name2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one
PubChem CID123845372
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one
SMILESO=C1C=C2C3C=CC=CC3=C3CN4CC=CC4CC3C2CC1
InChIInChI=1S/C20H21NO/c22-14-7-8-17-18-10-13-4-3-9-21(13)12-20(18)16-6-2-1-5-15(16)19(17)11-14/h1-6,11,13,15,17-18H,7-10,12H2
InChIKeyYRHJYSVBQLHODD-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-3,4,4a,6,7,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-one
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Frequently Asked Questions

What is the IUPAC name of 2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one?
The IUPAC name of 2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one (CID 123845372) is 2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one.
What is the SMILES notation for 2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one?
The canonical SMILES for 2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one is O=C1C=C2C3C=CC=CC3=C3CN4CC=CC4CC3C2CC1.
What is the InChIKey of 2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one?
The InChIKey is YRHJYSVBQLHODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c22-14-7-8-17-18-10-13-4-3-9-21(13)12-20(18)16-6-2-1-5-15(16)19(17)11-14/h1-6,11,13,15,17-18H,7-10,12H2.
What are the key properties of 2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one?
2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one has a molecular weight of 291.39 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4b,9,11,13a,14,14a,14b-octahydro-1H-phenanthro[9,10-f]indolizin-3-one is sourced from PubChem (CID 123845372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).