4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid

C22H22FN3O4 — CID 54588748

IUPAC4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)(C)NC(=O)c3ccccc3F)c2c(N)c1C(=O)O
InChIInChI=1S/C22H22FN3O4/c1-12-17(21(28)29)19(24)18-15(25-12)9-6-10-16(18)30-11-22(2,3)26-20(27)13-7-4-5-8-14(13)23/h4-10H,11H2,1-3H3,(H2,24,25)(H,26,27)(H,28,29)
InChIKeyCSOOFCRDMMFCAJ-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.55
Rot. Bonds6

About 4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 54588748) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID54588748
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)(C)NC(=O)c3ccccc3F)c2c(N)c1C(=O)O
InChIInChI=1S/C22H22FN3O4/c1-12-17(21(28)29)19(24)18-15(25-12)9-6-10-16(18)30-11-22(2,3)26-20(27)13-7-4-5-8-14(13)23/h4-10H,11H2,1-3H3,(H2,24,25)(H,26,27)(H,28,29)
InChIKeyCSOOFCRDMMFCAJ-UHFFFAOYSA-N
XLogP3.55
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid (CID 54588748) is 4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid is Cc1nc2cccc(OCC(C)(C)NC(=O)c3ccccc3F)c2c(N)c1C(=O)O.
What is the InChIKey of 4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is CSOOFCRDMMFCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-12-17(21(28)29)19(24)18-15(25-12)9-6-10-16(18)30-11-22(2,3)26-20(27)13-7-4-5-8-14(13)23/h4-10H,11H2,1-3H3,(H2,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 411.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[(2-fluorobenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 54588748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).