2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid

C25H25FN2O5 — CID 170753575

IUPAC2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid
SMILESCC(Oc1ccccc1C(=O)O)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C25H25FN2O5/c1-14(33-21-5-3-2-4-18(21)25(30)31)19-12-16(26)13-20-22(19)27-23(15-8-10-32-11-9-15)28(24(20)29)17-6-7-17/h2-5,12-15,17H,6-11H2,1H3,(H,30,31)
InChIKeyWGNDEDPOZHWCEA-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.60
Rot. Bonds6

About 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid

2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid (PubChem CID 170753575) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid
PubChem CID170753575
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid
SMILESCC(Oc1ccccc1C(=O)O)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C25H25FN2O5/c1-14(33-21-5-3-2-4-18(21)25(30)31)19-12-16(26)13-20-22(19)27-23(15-8-10-32-11-9-15)28(24(20)29)17-6-7-17/h2-5,12-15,17H,6-11H2,1H3,(H,30,31)
InChIKeyWGNDEDPOZHWCEA-UHFFFAOYSA-N
XLogP4.60
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-acetyl-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one
CID 170754064
2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid
CID 170753393
(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 170753107
8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one
CID 170753437
2-[1-[6-methyl-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-3-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171530440
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603
8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one
CID 170753137
[[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium
CID 175998940
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one
CID 170753886
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid (CID 170753575) is 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid is CC(Oc1ccccc1C(=O)O)c1cc(F)cc2c(=O)n(C3CC3)c(C3CCOCC3)nc12.
What is the InChIKey of 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid?
The InChIKey is WGNDEDPOZHWCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-14(33-21-5-3-2-4-18(21)25(30)31)19-12-16(26)13-20-22(19)27-23(15-8-10-32-11-9-15)28(24(20)29)17-6-7-17/h2-5,12-15,17H,6-11H2,1H3,(H,30,31).
What are the key properties of 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid?
2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid has a molecular weight of 452.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid is sourced from PubChem (CID 170753575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).