3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C21H15BrF5N3O3 — CID 138532083

IUPAC3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1)N1CCOCC(F)(F)C1
InChIInChI=1S/C21H15BrF5N3O3/c22-15-16(21(25,26)27)28-17-14(2-1-7-30(17)19(15)32)12-3-5-13(6-4-12)18(31)29-8-9-33-11-20(23,24)10-29/h1-7H,8-11H2
InChIKeyQVXLUTCISJPYJR-UHFFFAOYSA-N
MW532.26 g/mol
LogP4.25
Rot. Bonds2

About 3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 138532083) has the molecular formula C21H15BrF5N3O3 and a molecular weight of 532.26 g/mol. Its IUPAC name is 3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID138532083
Molecular FormulaC21H15BrF5N3O3
Molecular Weight532.26 g/mol
Exact Mass531.02
IUPAC Name3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1)N1CCOCC(F)(F)C1
InChIInChI=1S/C21H15BrF5N3O3/c22-15-16(21(25,26)27)28-17-14(2-1-7-30(17)19(15)32)12-3-5-13(6-4-12)18(31)29-8-9-33-11-20(23,24)10-29/h1-7H,8-11H2
InChIKeyQVXLUTCISJPYJR-UHFFFAOYSA-N
XLogP4.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.26
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-9-[4-(morpholine-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 138532197
9-[4-(2,2-difluoromorpholine-4-carbonyl)phenyl]-3-methyl-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
CID 138532150
3-bromo-2-(2-fluoropropan-2-yl)-9-[4-[1-[(2R)-2-methylmorpholin-4-yl]ethenyl]phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 138532201
4-[3-bromo-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-2-fluoro-N-methyl-N-(1-methylcyclopropyl)benzamide
CID 138532105
1'-[4-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585914
4-fluoro-N-[9-(morpholine-4-carbonyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]benzamide
CID 44782939
2-fluoro-4-[3-methyl-4-oxo-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-9-yl]-N-[(3S)-oxolan-3-yl]benzamide
CID 138532170
(3,3-difluoroazetidin-1-yl)-[4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]methanone
CID 70929439
N-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4-(trifluoromethyl)benzamide
CID 25265014
(3,3-difluoroazetidin-1-yl)-[4-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]phenyl]methanone
CID 24952670
morpholin-4-yl-(4-pyrazolo[1,5-a]pyridin-3-ylphenyl)methanone
CID 144901391
N-(2-hydroxyethyl)-4-[2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzamide
CID 70929450

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 138532083) is 3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is O=C(c1ccc(-c2cccn3c(=O)c(Br)c(C(F)(F)F)nc23)cc1)N1CCOCC(F)(F)C1.
What is the InChIKey of 3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QVXLUTCISJPYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF5N3O3/c22-15-16(21(25,26)27)28-17-14(2-1-7-30(17)19(15)32)12-3-5-13(6-4-12)18(31)29-8-9-33-11-20(23,24)10-29/h1-7H,8-11H2.
What are the key properties of 3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 532.26 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-[4-(6,6-difluoro-1,4-oxazepane-4-carbonyl)phenyl]-2-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 138532083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).