3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid

C24H26ClF2N3O4 — CID 164515413

IUPAC3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid
SMILESCNC1NC(=O)C2C(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)CC(F)C(F)C2N1
InChIInChI=1S/C24H26ClF2N3O4/c1-28-24-29-21-19(22(31)30-24)13(10-17(26)20(21)27)7-8-34-18-6-5-15(25)11-16(18)12-3-2-4-14(9-12)23(32)33/h2-6,9,11,13,17,19-21,24,28-29H,7-8,10H2,1H3,(H,30,31)(H,32,33)
InChIKeyOXRXMTTVMJBPFK-UHFFFAOYSA-N
MW493.94 g/mol
LogP3.38
Rot. Bonds7

About 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid

3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid (PubChem CID 164515413) has the molecular formula C24H26ClF2N3O4 and a molecular weight of 493.94 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid
PubChem CID164515413
Molecular FormulaC24H26ClF2N3O4
Molecular Weight493.94 g/mol
Exact Mass493.16
IUPAC Name3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid
SMILESCNC1NC(=O)C2C(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)CC(F)C(F)C2N1
InChIInChI=1S/C24H26ClF2N3O4/c1-28-24-29-21-19(22(31)30-24)13(10-17(26)20(21)27)7-8-34-18-6-5-15(25)11-16(18)12-3-2-4-14(9-12)23(32)33/h2-6,9,11,13,17,19-21,24,28-29H,7-8,10H2,1H3,(H,30,31)(H,32,33)
InChIKeyOXRXMTTVMJBPFK-UHFFFAOYSA-N
XLogP3.38
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid with MolForge

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Related Compounds

3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid
CID 171568606
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
3-[5-chloro-2-[2-[8-fluoro-2-[(4-methoxyphenyl)methyl-methylamino]-4-oxo-3H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid
CID 155571567
3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515377
3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515250
3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid
CID 164514027
3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515317
3-[3-(5-chloro-2-phenylmethoxyphenyl)-5-oxo-2H-furan-4-yl]benzoic acid
CID 11154379
3-[5-chloro-2-[2-(6-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515318
(3S)-1-[3-(5-chloro-2-methoxyphenyl)benzoyl]-N-methylpyrrolidine-3-carboxamide
CID 125169662
3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid
CID 134401341
3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid
CID 164514035

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid?
The IUPAC name of 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid (CID 164515413) is 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid is CNC1NC(=O)C2C(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)CC(F)C(F)C2N1.
What is the InChIKey of 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid?
The InChIKey is OXRXMTTVMJBPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N3O4/c1-28-24-29-21-19(22(31)30-24)13(10-17(26)20(21)27)7-8-34-18-6-5-15(25)11-16(18)12-3-2-4-14(9-12)23(32)33/h2-6,9,11,13,17,19-21,24,28-29H,7-8,10H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid?
3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid has a molecular weight of 493.94 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-[7,8-difluoro-2-(methylamino)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-5-yl]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 164515413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).