2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C25H30FN3O4 — CID 146462784

IUPAC2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(NC(CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C25H30FN3O4/c26-19-5-1-3-18(15-19)24(30)29-22(25(31)32)10-12-33-21-13-16(14-21)6-8-20-9-7-17-4-2-11-27-23(17)28-20/h1,3,5,7,9,15-16,21-22H,2,4,6,8,10-14H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyPMLIVDCUMZWOAH-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.58
Rot. Bonds10

About 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462784) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462784
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(NC(CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C25H30FN3O4/c26-19-5-1-3-18(15-19)24(30)29-22(25(31)32)10-12-33-21-13-16(14-21)6-8-20-9-7-17-4-2-11-27-23(17)28-20/h1,3,5,7,9,15-16,21-22H,2,4,6,8,10-14H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyPMLIVDCUMZWOAH-UHFFFAOYSA-N
XLogP3.58
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462784) is 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(NC(CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is PMLIVDCUMZWOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c26-19-5-1-3-18(15-19)24(30)29-22(25(31)32)10-12-33-21-13-16(14-21)6-8-20-9-7-17-4-2-11-27-23(17)28-20/h1,3,5,7,9,15-16,21-22H,2,4,6,8,10-14H2,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 455.53 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).