4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide

C26H23FN4O3 — CID 91045345

IUPAC4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide
SMILESCCCC(Oc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H23FN4O3/c1-2-5-22(34-26-21-9-4-8-20(24(28)32)23(21)29-15-30-26)17-6-3-7-19(14-17)31-25(33)16-10-12-18(27)13-11-16/h3-4,6-15,22H,2,5H2,1H3,(H2,28,32)(H,31,33)
InChIKeyOPCPMVRVBBUEPM-UHFFFAOYSA-N
MW458.49 g/mol
LogP5.04
Rot. Bonds8

About 4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide

4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide (PubChem CID 91045345) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is 4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide
PubChem CID91045345
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide
SMILESCCCC(Oc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C26H23FN4O3/c1-2-5-22(34-26-21-9-4-8-20(24(28)32)23(21)29-15-30-26)17-6-3-7-19(14-17)31-25(33)16-10-12-18(27)13-11-16/h3-4,6-15,22H,2,5H2,1H3,(H2,28,32)(H,31,33)
InChIKeyOPCPMVRVBBUEPM-UHFFFAOYSA-N
XLogP5.04
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-hydroxy-1-[3-[(4-methoxybenzoyl)amino]phenyl]butyl]amino]quinazoline-8-carboxamide
CID 66763084
4-[[1-[3-[(2,4-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 46868957
4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
CID 66763853
4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
CID 66764028
4-[[(1R)-1-[3-[(5,6-dimethoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869254
4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763379
4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763188
4-[[(1R)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763046
4-[[(1R)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763509
4-[1-[3-[(2,3,5-trifluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 87139027
4-[[3-[[4-(hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762042
4-carbamothioyl-N-(3-ethoxyphenyl)benzamide
CID 61242679

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide?
The IUPAC name of 4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide (CID 91045345) is 4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide?
The canonical SMILES for 4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide is CCCC(Oc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide?
The InChIKey is OPCPMVRVBBUEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-2-5-22(34-26-21-9-4-8-20(24(28)32)23(21)29-15-30-26)17-6-3-7-19(14-17)31-25(33)16-10-12-18(27)13-11-16/h3-4,6-15,22H,2,5H2,1H3,(H2,28,32)(H,31,33).
What are the key properties of 4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide?
4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(4-fluorobenzoyl)amino]phenyl]butoxy]quinazoline-8-carboxamide is sourced from PubChem (CID 91045345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).