3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen

C16H15F2NO — CID 178050281

IUPAC3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen
SMILESCC(C)c1cc2c(=O)[nH]c3cc(F)ccc3c2cc1F.[H][H]
InChIInChI=1S/C16H13F2NO.H2/c1-8(2)11-6-13-12(7-14(11)18)10-4-3-9(17)5-15(10)19-16(13)20;/h3-8H,1-2H3,(H,19,20);1H
InChIKeyYKAFOJGKKAWDSD-UHFFFAOYSA-N
MW275.30 g/mol
LogP4.33
Rot. Bonds1

About 3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen

3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen (PubChem CID 178050281) has the molecular formula C16H15F2NO and a molecular weight of 275.30 g/mol. Its IUPAC name is 3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen.

Molecular Properties

Compound Name3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen
PubChem CID178050281
Molecular FormulaC16H15F2NO
Molecular Weight275.30 g/mol
Exact Mass275.11
IUPAC Name3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen
SMILESCC(C)c1cc2c(=O)[nH]c3cc(F)ccc3c2cc1F.[H][H]
InChIInChI=1S/C16H13F2NO.H2/c1-8(2)11-6-13-12(7-14(11)18)10-4-3-9(17)5-15(10)19-16(13)20;/h3-8H,1-2H3,(H,19,20);1H
InChIKeyYKAFOJGKKAWDSD-UHFFFAOYSA-N
XLogP4.33
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-fluoro-6-oxo-8-propan-2-yl-5H-phenanthridine-3-carbonitrile
CID 178050450
8-fluoro-6-oxo-5H-phenanthridine-3-sulfonic acid
CID 10085758
8-fluoro-6-oxo-5H-phenanthridine-3-carbonyl chloride
CID 22727932
3-(1-aminoethyl)-7-fluoro-1H-quinolin-2-one
CID 84620651
7-fluoro-4-methyl-2-oxo-1H-quinoline-3-carbaldehyde
CID 84620523
7-fluoro-4-methyl-2-oxo-1H-quinoline-3-carbonitrile
CID 84619808
6-fluoro-4-hydroxy-3-propan-2-yl-1H-quinolin-2-one
CID 54678717
3-butyl-7-fluoro-4-hydroxy-1H-quinolin-2-one
CID 54705971
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-4-methylpentanamide;molecular hydrogen;1H-quinazoline-2,4-dione
CID 177351786
2-bromo-7-fluoro-1H-quinolin-4-one
CID 133056060
5-chloro-3-propan-2-yl-1H-quinolin-2-one
CID 138581131
7-fluoro-3,5-dihydro-2H-pyridazino[4,5-b]quinoline-1,4,10-trione
CID 18929961

Frequently Asked Questions

What is the IUPAC name of 3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen?
The IUPAC name of 3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen (CID 178050281) is 3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen.
What is the SMILES notation for 3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen?
The canonical SMILES for 3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen is CC(C)c1cc2c(=O)[nH]c3cc(F)ccc3c2cc1F.[H][H].
What is the InChIKey of 3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen?
The InChIKey is YKAFOJGKKAWDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO.H2/c1-8(2)11-6-13-12(7-14(11)18)10-4-3-9(17)5-15(10)19-16(13)20;/h3-8H,1-2H3,(H,19,20);1H.
What are the key properties of 3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen?
3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen has a molecular weight of 275.30 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-difluoro-8-propan-2-yl-5H-phenanthridin-6-one;molecular hydrogen is sourced from PubChem (CID 178050281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).