N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C22H18ClFN2O2 — CID 121363841

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCCC1Oc2cnccc2-c2ccc(C(=O)NCc3ccc(F)cc3Cl)cc21
InChIInChI=1S/C22H18ClFN2O2/c1-2-20-18-9-13(4-6-16(18)17-7-8-25-12-21(17)28-20)22(27)26-11-14-3-5-15(24)10-19(14)23/h3-10,12,20H,2,11H2,1H3,(H,26,27)
InChIKeyUPQIOIQWKWGYKN-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.31
Rot. Bonds4

About N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363841) has the molecular formula C22H18ClFN2O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363841
Molecular FormulaC22H18ClFN2O2
Molecular Weight396.85 g/mol
Exact Mass396.10
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCCC1Oc2cnccc2-c2ccc(C(=O)NCc3ccc(F)cc3Cl)cc21
InChIInChI=1S/C22H18ClFN2O2/c1-2-20-18-9-13(4-6-16(18)17-7-8-25-12-21(17)28-20)22(27)26-11-14-3-5-15(24)10-19(14)23/h3-10,12,20H,2,11H2,1H3,(H,26,27)
InChIKeyUPQIOIQWKWGYKN-UHFFFAOYSA-N
XLogP5.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363841) is N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide is CCC1Oc2cnccc2-c2ccc(C(=O)NCc3ccc(F)cc3Cl)cc21.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is UPQIOIQWKWGYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O2/c1-2-20-18-9-13(4-6-16(18)17-7-8-25-12-21(17)28-20)22(27)26-11-14-3-5-15(24)10-19(14)23/h3-10,12,20H,2,11H2,1H3,(H,26,27).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 396.85 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-6-ethyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).