[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate

C23H25FN2O4 — CID 23342026

IUPAC[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate
SMILESCCC(NC(C)C)C(O)c1ccc(OC(=O)c2ccc(F)cc2)c2[nH]c(=O)ccc12
InChIInChI=1S/C23H25FN2O4/c1-4-18(25-13(2)3)22(28)17-9-11-19(21-16(17)10-12-20(27)26-21)30-23(29)14-5-7-15(24)8-6-14/h5-13,18,22,25,28H,4H2,1-3H3,(H,26,27)
InChIKeyBUMDHLGBXHECBR-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.70
Rot. Bonds7

About [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate

[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate (PubChem CID 23342026) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate
PubChem CID23342026
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate
SMILESCCC(NC(C)C)C(O)c1ccc(OC(=O)c2ccc(F)cc2)c2[nH]c(=O)ccc12
InChIInChI=1S/C23H25FN2O4/c1-4-18(25-13(2)3)22(28)17-9-11-19(21-16(17)10-12-20(27)26-21)30-23(29)14-5-7-15(24)8-6-14/h5-13,18,22,25,28H,4H2,1-3H3,(H,26,27)
InChIKeyBUMDHLGBXHECBR-UHFFFAOYSA-N
XLogP3.70
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate?
The IUPAC name of [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate (CID 23342026) is [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate.
What is the SMILES notation for [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate?
The canonical SMILES for [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate is CCC(NC(C)C)C(O)c1ccc(OC(=O)c2ccc(F)cc2)c2[nH]c(=O)ccc12.
What is the InChIKey of [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate?
The InChIKey is BUMDHLGBXHECBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-4-18(25-13(2)3)22(28)17-9-11-19(21-16(17)10-12-20(27)26-21)30-23(29)14-5-7-15(24)8-6-14/h5-13,18,22,25,28H,4H2,1-3H3,(H,26,27).
What are the key properties of [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate?
[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate has a molecular weight of 412.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 4-fluorobenzoate is sourced from PubChem (CID 23342026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).