3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione

C22H18FNO4 — CID 163640797

IUPAC3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione
SMILESCOc1cc2c3c(c4ccc(F)cc4c2cc1OC)C(=O)C1CCC(=O)N1C3
InChIInChI=1S/C22H18FNO4/c1-27-18-8-14-13-7-11(23)3-4-12(13)21-16(15(14)9-19(18)28-2)10-24-17(22(21)26)5-6-20(24)25/h3-4,7-9,17H,5-6,10H2,1-2H3
InChIKeyIECAKNHOEULMKU-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.84
Rot. Bonds2

About 3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione

3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione (PubChem CID 163640797) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione.

Molecular Properties

Compound Name3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione
PubChem CID163640797
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Name3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione
SMILESCOc1cc2c3c(c4ccc(F)cc4c2cc1OC)C(=O)C1CCC(=O)N1C3
InChIInChI=1S/C22H18FNO4/c1-27-18-8-14-13-7-11(23)3-4-12(13)21-16(15(14)9-19(18)28-2)10-24-17(22(21)26)5-6-20(24)25/h3-4,7-9,17H,5-6,10H2,1-2H3
InChIKeyIECAKNHOEULMKU-UHFFFAOYSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione
CID 51050303
(13aS)-2,3,6,7-tetramethoxy-11,12,13,13a-tetrahydro-9H-phenanthro[9,10-f]indolizin-14-one
CID 11315764
(13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one
CID 89085736
3-(5-fluoro-1,3-dihydroisoindol-2-yl)-1-methoxypiperidine-2,6-dione
CID 170566104
4-(5-fluoro-2-methoxybenzoyl)cyclohexan-1-one
CID 116920251
(13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one
CID 88957558
2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one
CID 59452502
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one
CID 46188458
6,7-bis(3,4-dimethoxyphenyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 71370104
2-(5-fluoro-2-methoxyphenyl)cycloheptan-1-one
CID 82781917
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 32840665

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione?
The IUPAC name of 3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione (CID 163640797) is 3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione.
What is the SMILES notation for 3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione?
The canonical SMILES for 3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione is COc1cc2c3c(c4ccc(F)cc4c2cc1OC)C(=O)C1CCC(=O)N1C3.
What is the InChIKey of 3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione?
The InChIKey is IECAKNHOEULMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4/c1-27-18-8-14-13-7-11(23)3-4-12(13)21-16(15(14)9-19(18)28-2)10-24-17(22(21)26)5-6-20(24)25/h3-4,7-9,17H,5-6,10H2,1-2H3.
What are the key properties of 3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione?
3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione has a molecular weight of 379.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6,7-dimethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione is sourced from PubChem (CID 163640797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).