N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide

C23H21FN2O2 — CID 121363770

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)C(C)(C)Oc1cnccc1-2)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O2/c1-14(15-4-7-17(24)8-5-15)26-22(27)16-6-9-18-19-10-11-25-13-21(19)28-23(2,3)20(18)12-16/h4-14H,1-3H3,(H,26,27)/t14-/m1/s1
InChIKeyYATCIPCKBIWGJD-CQSZACIVSA-N
MW376.43 g/mol
LogP5.01
Rot. Bonds3

About N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363770) has the molecular formula C23H21FN2O2 and a molecular weight of 376.43 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363770
Molecular FormulaC23H21FN2O2
Molecular Weight376.43 g/mol
Exact Mass376.16
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)C(C)(C)Oc1cnccc1-2)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O2/c1-14(15-4-7-17(24)8-5-15)26-22(27)16-6-9-18-19-10-11-25-13-21(19)28-23(2,3)20(18)12-16/h4-14H,1-3H3,(H,26,27)/t14-/m1/s1
InChIKeyYATCIPCKBIWGJD-CQSZACIVSA-N
XLogP5.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide (CID 121363770) is N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)C(C)(C)Oc1cnccc1-2)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is YATCIPCKBIWGJD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21FN2O2/c1-14(15-4-7-17(24)8-5-15)26-22(27)16-6-9-18-19-10-11-25-13-21(19)28-23(2,3)20(18)12-16/h4-14H,1-3H3,(H,26,27)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 376.43 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-6,6-dimethylisochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).