8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one

C24H24FN3O3 — CID 155275201

IUPAC8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)OCN(C1CCOCC1)C2=O
InChIInChI=1S/C24H24FN3O3/c1-16-18(13-17-3-5-20(6-4-17)28-10-2-9-26-28)14-21-23(22(16)25)31-15-27(24(21)29)19-7-11-30-12-8-19/h2-6,9-10,14,19H,7-8,11-13,15H2,1H3
InChIKeyPWWLTKZYQISQOE-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.88
Rot. Bonds4

About 8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one

8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one (PubChem CID 155275201) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one
PubChem CID155275201
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)OCN(C1CCOCC1)C2=O
InChIInChI=1S/C24H24FN3O3/c1-16-18(13-17-3-5-20(6-4-17)28-10-2-9-26-28)14-21-23(22(16)25)31-15-27(24(21)29)19-7-11-30-12-8-19/h2-6,9-10,14,19H,7-8,11-13,15H2,1H3
InChIKeyPWWLTKZYQISQOE-UHFFFAOYSA-N
XLogP3.88
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 146614246
2-cyclohexyl-4-fluoro-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 144950890
6-[[4-(3-aminoprop-2-enylideneamino)phenyl]methyl]-8-fluoro-3-[(3R,4S)-3-hydroxyoxan-4-yl]-7-methyl-2H-1,3-benzoxazin-4-one
CID 145217954
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468455
3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one
CID 155275173
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950849
N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017457
2-fluoro-3,4-dimethyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzoic acid
CID 137404588
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
3-fluoro-N-(2-hydroxycyclohexyl)-2-methoxy-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404593
7-[[4-[[(Z)-but-1-enyl]amino]phenyl]methyl]-9-fluoro-8-methyl-3-(oxan-3-yl)-2,4-dihydro-1,3-benzoxazepin-5-one
CID 155275162

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one?
The IUPAC name of 8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one (CID 155275201) is 8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one is Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)OCN(C1CCOCC1)C2=O.
What is the InChIKey of 8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one?
The InChIKey is PWWLTKZYQISQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-16-18(13-17-3-5-20(6-4-17)28-10-2-9-26-28)14-21-23(22(16)25)31-15-27(24(21)29)19-7-11-30-12-8-19/h2-6,9-10,14,19H,7-8,11-13,15H2,1H3.
What are the key properties of 8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one?
8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one has a molecular weight of 421.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 155275201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).