2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C21H17FN2O2 — CID 121363761

IUPAC2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)COc1cnc(F)cc1-2)c1ccccc1
InChIInChI=1S/C21H17FN2O2/c1-13(14-5-3-2-4-6-14)24-21(25)15-7-8-17-16(9-15)12-26-19-11-23-20(22)10-18(17)19/h2-11,13H,12H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyDDCUAQQOWOCWPK-CYBMUJFWSA-N
MW348.38 g/mol
LogP4.27
Rot. Bonds3

About 2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363761) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363761
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)COc1cnc(F)cc1-2)c1ccccc1
InChIInChI=1S/C21H17FN2O2/c1-13(14-5-3-2-4-6-14)24-21(25)15-7-8-17-16(9-15)12-26-19-11-23-20(22)10-18(17)19/h2-11,13H,12H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyDDCUAQQOWOCWPK-CYBMUJFWSA-N
XLogP4.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of 2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363761) is 2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for 2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for 2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)COc1cnc(F)cc1-2)c1ccccc1.
What is the InChIKey of 2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is DDCUAQQOWOCWPK-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17FN2O2/c1-13(14-5-3-2-4-6-14)24-21(25)15-7-8-17-16(9-15)12-26-19-11-23-20(22)10-18(17)19/h2-11,13H,12H2,1H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 348.38 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R)-1-phenylethyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).