2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide

C26H29FN2O4 — CID 14983498

IUPAC2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCc2c(c3c(O)cc(C(C)CCCc4ccc(F)cc4)cc3oc2=O)C1
InChIInChI=1S/C26H29FN2O4/c1-16(4-3-5-17-6-8-19(27)9-7-17)18-12-22(30)25-21-14-29(15-24(31)28-2)11-10-20(21)26(32)33-23(25)13-18/h6-9,12-13,16,30H,3-5,10-11,14-15H2,1-2H3,(H,28,31)
InChIKeyJSKOLLYLFSHEOS-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.87
Rot. Bonds7

About 2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide

2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide (PubChem CID 14983498) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
PubChem CID14983498
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCc2c(c3c(O)cc(C(C)CCCc4ccc(F)cc4)cc3oc2=O)C1
InChIInChI=1S/C26H29FN2O4/c1-16(4-3-5-17-6-8-19(27)9-7-17)18-12-22(30)25-21-14-29(15-24(31)28-2)11-10-20(21)26(32)33-23(25)13-18/h6-9,12-13,16,30H,3-5,10-11,14-15H2,1-2H3,(H,28,31)
InChIKeyJSKOLLYLFSHEOS-UHFFFAOYSA-N
XLogP3.87
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide (CID 14983498) is 2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide is CNC(=O)CN1CCc2c(c3c(O)cc(C(C)CCCc4ccc(F)cc4)cc3oc2=O)C1.
What is the InChIKey of 2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide?
The InChIKey is JSKOLLYLFSHEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-16(4-3-5-17-6-8-19(27)9-7-17)18-12-22(30)25-21-14-29(15-24(31)28-2)11-10-20(21)26(32)33-23(25)13-18/h6-9,12-13,16,30H,3-5,10-11,14-15H2,1-2H3,(H,28,31).
What are the key properties of 2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide?
2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide has a molecular weight of 452.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide is sourced from PubChem (CID 14983498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).