9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile

C17H13FN2O — CID 178050450

IUPAC9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile
SMILESCC(C)c1cc2c(=O)[nH]c3cc(C#N)ccc3c2cc1F
InChIInChI=1S/C17H13FN2O/c1-9(2)12-6-14-13(7-15(12)18)11-4-3-10(8-19)5-16(11)20-17(14)21/h3-7,9H,1-2H3,(H,20,21)
InChIKeyLHCRVIKQMKRWOX-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.82
Rot. Bonds1

About 9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile

9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile (PubChem CID 178050450) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile.

Molecular Properties

Compound Name9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile
PubChem CID178050450
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile
SMILESCC(C)c1cc2c(=O)[nH]c3cc(C#N)ccc3c2cc1F
InChIInChI=1S/C17H13FN2O/c1-9(2)12-6-14-13(7-15(12)18)11-4-3-10(8-19)5-16(11)20-17(14)21/h3-7,9H,1-2H3,(H,20,21)
InChIKeyLHCRVIKQMKRWOX-UHFFFAOYSA-N
XLogP3.82
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile?
The IUPAC name of 9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile (CID 178050450) is 9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile.
What is the SMILES notation for 9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile?
The canonical SMILES for 9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile is CC(C)c1cc2c(=O)[nH]c3cc(C#N)ccc3c2cc1F.
What is the InChIKey of 9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile?
The InChIKey is LHCRVIKQMKRWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c1-9(2)12-6-14-13(7-15(12)18)11-4-3-10(8-19)5-16(11)20-17(14)21/h3-7,9H,1-2H3,(H,20,21).
What are the key properties of 9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile?
9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile has a molecular weight of 280.30 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile is sourced from PubChem (CID 178050450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).