4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

C26H18BrFN2O3 — CID 118948258

IUPAC4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c(C3CC3)c(-c3ccccc3)nc3ccc(Br)cc23)c(F)c1
InChIInChI=1S/C26H18BrFN2O3/c27-17-9-11-20-18(13-17)23(25(31)30-21-10-8-16(26(32)33)12-19(21)28)22(14-6-7-14)24(29-20)15-4-2-1-3-5-15/h1-5,8-14H,6-7H2,(H,30,31)(H,32,33)
InChIKeyLBIXBYRLJIDOKS-UHFFFAOYSA-N
MW505.34 g/mol
LogP6.63
Rot. Bonds5

About 4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid

4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 118948258) has the molecular formula C26H18BrFN2O3 and a molecular weight of 505.34 g/mol. Its IUPAC name is 4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID118948258
Molecular FormulaC26H18BrFN2O3
Molecular Weight505.34 g/mol
Exact Mass504.05
IUPAC Name4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2c(C3CC3)c(-c3ccccc3)nc3ccc(Br)cc23)c(F)c1
InChIInChI=1S/C26H18BrFN2O3/c27-17-9-11-20-18(13-17)23(25(31)30-21-10-8-16(26(32)33)12-19(21)28)22(14-6-7-14)24(29-20)15-4-2-1-3-5-15/h1-5,8-14H,6-7H2,(H,30,31)(H,32,33)
InChIKeyLBIXBYRLJIDOKS-UHFFFAOYSA-N
XLogP6.63
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.34
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid (CID 118948258) is 4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)c2c(C3CC3)c(-c3ccccc3)nc3ccc(Br)cc23)c(F)c1.
What is the InChIKey of 4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is LBIXBYRLJIDOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrFN2O3/c27-17-9-11-20-18(13-17)23(25(31)30-21-10-8-16(26(32)33)12-19(21)28)22(14-6-7-14)24(29-20)15-4-2-1-3-5-15/h1-5,8-14H,6-7H2,(H,30,31)(H,32,33).
What are the key properties of 4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid?
4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 505.34 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-cyclopropyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 118948258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).