3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one

C20H20FN3O2 — CID 163971216

IUPAC3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one
SMILESCOc1ccc(F)cc1-c1cc2c(c3c1CCN(C)C3)NC(=O)C1NC21
InChIInChI=1S/C20H20FN3O2/c1-24-6-5-11-12(13-7-10(21)3-4-16(13)26-2)8-14-17(15(11)9-24)23-20(25)19-18(14)22-19/h3-4,7-8,18-19,22H,5-6,9H2,1-2H3,(H,23,25)
InChIKeySQDPJBPOCUELDD-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.45
Rot. Bonds2

About 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one

3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one (PubChem CID 163971216) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one
PubChem CID163971216
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one
SMILESCOc1ccc(F)cc1-c1cc2c(c3c1CCN(C)C3)NC(=O)C1NC21
InChIInChI=1S/C20H20FN3O2/c1-24-6-5-11-12(13-7-10(21)3-4-16(13)26-2)8-14-17(15(11)9-24)23-20(25)19-18(14)22-19/h3-4,7-8,18-19,22H,5-6,9H2,1-2H3,(H,23,25)
InChIKeySQDPJBPOCUELDD-UHFFFAOYSA-N
XLogP2.45
TPSA63.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one with MolForge

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Related Compounds

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N-[5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]-2-hydroxyiminoacetamide
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[1-carbamoyl-7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl] 4-methylpiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one?
The IUPAC name of 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one (CID 163971216) is 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one.
What is the SMILES notation for 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one?
The canonical SMILES for 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one is COc1ccc(F)cc1-c1cc2c(c3c1CCN(C)C3)NC(=O)C1NC21.
What is the InChIKey of 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one?
The InChIKey is SQDPJBPOCUELDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-24-6-5-11-12(13-7-10(21)3-4-16(13)26-2)8-14-17(15(11)9-24)23-20(25)19-18(14)22-19/h3-4,7-8,18-19,22H,5-6,9H2,1-2H3,(H,23,25).
What are the key properties of 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one?
3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one has a molecular weight of 353.40 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxyphenyl)-6-methyl-1a,4,5,7,8,9a-hexahydro-1H-azirino[2,3-c][1,9]phenanthrolin-9-one is sourced from PubChem (CID 163971216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).