2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one

C12H9FN2O2 — CID 45028317

IUPAC2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one
SMILESO=c1c(F)cnc2n1Cc1ccccc1CO2
InChIInChI=1S/C12H9FN2O2/c13-10-5-14-12-15(11(10)16)6-8-3-1-2-4-9(8)7-17-12/h1-5H,6-7H2
InChIKeyGPOGMHDVZPUQPL-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.32
Rot. Bonds

About 2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one

2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one (PubChem CID 45028317) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one.

Molecular Properties

Compound Name2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one
PubChem CID45028317
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one
SMILESO=c1c(F)cnc2n1Cc1ccccc1CO2
InChIInChI=1S/C12H9FN2O2/c13-10-5-14-12-15(11(10)16)6-8-3-1-2-4-9(8)7-17-12/h1-5H,6-7H2
InChIKeyGPOGMHDVZPUQPL-UHFFFAOYSA-N
XLogP1.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Benzyl-5-bromo-6-[[2-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-one
CID 21089340
3-[(2-Fluorophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090101
3-[(3-Fluorophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090107
3-[(4-Fluorophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090110
5-Bromo-6-phenylmethoxy-3-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 21090132
2-(Benzyloxy)-5-fluoro-3-methylpyrimidin-4(3H)-one
CID 71347455
2-Methyl-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one
CID 45027986

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one?
The IUPAC name of 2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one (CID 45028317) is 2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one.
What is the SMILES notation for 2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one?
The canonical SMILES for 2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one is O=c1c(F)cnc2n1Cc1ccccc1CO2.
What is the InChIKey of 2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one?
The InChIKey is GPOGMHDVZPUQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c13-10-5-14-12-15(11(10)16)6-8-3-1-2-4-9(8)7-17-12/h1-5H,6-7H2.
What are the key properties of 2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one?
2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one has a molecular weight of 232.21 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6,11-dihydropyrimido[2,1-c][2,4]benzoxazepin-1-one is sourced from PubChem (CID 45028317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).