2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid

C25H25F2N3O4 — CID 170753393

IUPAC2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid
SMILESC[C@@H](Nc1ccc(F)cc1C(=O)O)c1cc(F)cc2c(=O)n(C3CC3)c([C@@H]3CCCOC3)nc12
InChIInChI=1S/C25H25F2N3O4/c1-13(28-21-7-4-15(26)9-19(21)25(32)33)18-10-16(27)11-20-22(18)29-23(14-3-2-8-34-12-14)30(24(20)31)17-5-6-17/h4,7,9-11,13-14,17,28H,2-3,5-6,8,12H2,1H3,(H,32,33)/t13-,14-/m1/s1
InChIKeyXQVXVSAWVMFKNA-ZIAGYGMSSA-N
MW469.49 g/mol
LogP4.77
Rot. Bonds6

About 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid

2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid (PubChem CID 170753393) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid
PubChem CID170753393
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid
SMILESC[C@@H](Nc1ccc(F)cc1C(=O)O)c1cc(F)cc2c(=O)n(C3CC3)c([C@@H]3CCCOC3)nc12
InChIInChI=1S/C25H25F2N3O4/c1-13(28-21-7-4-15(26)9-19(21)25(32)33)18-10-16(27)11-20-22(18)29-23(14-3-2-8-34-12-14)30(24(20)31)17-5-6-17/h4,7,9-11,13-14,17,28H,2-3,5-6,8,12H2,1H3,(H,32,33)/t13-,14-/m1/s1
InChIKeyXQVXVSAWVMFKNA-ZIAGYGMSSA-N
XLogP4.77
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethoxy]benzoic acid
CID 170753575
8-acetyl-3-cyclopropyl-6-fluoro-2-(oxan-4-yl)quinazolin-4-one
CID 170754064
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603
2-[[(1R)-1-(4',4'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,1'-cyclohexane]-5-yl)ethyl]amino]-5-fluorobenzoic acid
CID 171839401
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
2-[1-[6-chloro-3-methyl-4-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-8-yl]ethylamino]-5-fluorobenzoic acid
CID 170450478
2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753327
6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176865034
2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
CID 177167349
2-[[(1R)-1-(3,7-dimethyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-5-yl)ethyl]amino]benzoic acid
CID 171839114
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid (CID 170753393) is 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid is C[C@@H](Nc1ccc(F)cc1C(=O)O)c1cc(F)cc2c(=O)n(C3CC3)c([C@@H]3CCCOC3)nc12.
What is the InChIKey of 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid?
The InChIKey is XQVXVSAWVMFKNA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-13(28-21-7-4-15(26)9-19(21)25(32)33)18-10-16(27)11-20-22(18)29-23(14-3-2-8-34-12-14)30(24(20)31)17-5-6-17/h4,7,9-11,13-14,17,28H,2-3,5-6,8,12H2,1H3,(H,32,33)/t13-,14-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid?
2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid has a molecular weight of 469.49 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3-cyclopropyl-6-fluoro-2-[(3S)-oxan-3-yl]-4-oxoquinazolin-8-yl]ethyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 170753393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).