(3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

C23H29FN2O2 — CID 11429061

IUPAC(3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
InChIInChI=1S/C23H29FN2O2/c24-20-10-5-8-18(15-20)19(16-22(27)28)7-3-1-2-4-11-21-13-12-17-9-6-14-25-23(17)26-21/h5,8,10,12-13,15,19H,1-4,6-7,9,11,14,16H2,(H,25,26)(H,27,28)/t19-/m0/s1
InChIKeyNRXYMNJDCGQEHP-IBGZPJMESA-N
MW384.50 g/mol
LogP5.33
Rot. Bonds10

About (3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid

(3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (PubChem CID 11429061) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
PubChem CID11429061
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name(3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
SMILESO=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1
InChIInChI=1S/C23H29FN2O2/c24-20-10-5-8-18(15-20)19(16-22(27)28)7-3-1-2-4-11-21-13-12-17-9-6-14-25-23(17)26-21/h5,8,10,12-13,15,19H,1-4,6-7,9,11,14,16H2,(H,25,26)(H,27,28)/t19-/m0/s1
InChIKeyNRXYMNJDCGQEHP-IBGZPJMESA-N
XLogP5.33
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The IUPAC name of (3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid (CID 11429061) is (3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is O=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1cccc(F)c1.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
The InChIKey is NRXYMNJDCGQEHP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29FN2O2/c24-20-10-5-8-18(15-20)19(16-22(27)28)7-3-1-2-4-11-21-13-12-17-9-6-14-25-23(17)26-21/h5,8,10,12-13,15,19H,1-4,6-7,9,11,14,16H2,(H,25,26)(H,27,28)/t19-/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid?
(3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid has a molecular weight of 384.50 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid is sourced from PubChem (CID 11429061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).