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

C23H18ClFN2O2 — CID 121363590

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)c1ccc2c(c1)C(C1CC1)Oc1cnccc1-2
InChIInChI=1S/C23H18ClFN2O2/c24-20-10-16(25)5-3-15(20)11-27-23(28)14-4-6-17-18-7-8-26-12-21(18)29-22(13-1-2-13)19(17)9-14/h3-10,12-13,22H,1-2,11H2,(H,27,28)
InChIKeyLRTKATAKRIZOFI-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.31
Rot. Bonds4

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

N-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363590) has the molecular formula C23H18ClFN2O2 and a molecular weight of 408.86 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363590
Molecular FormulaC23H18ClFN2O2
Molecular Weight408.86 g/mol
Exact Mass408.10
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESO=C(NCc1ccc(F)cc1Cl)c1ccc2c(c1)C(C1CC1)Oc1cnccc1-2
InChIInChI=1S/C23H18ClFN2O2/c24-20-10-16(25)5-3-15(20)11-27-23(28)14-4-6-17-18-7-8-26-12-21(18)29-22(13-1-2-13)19(17)9-14/h3-10,12-13,22H,1-2,11H2,(H,27,28)
InChIKeyLRTKATAKRIZOFI-UHFFFAOYSA-N
XLogP5.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
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-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363590) is N-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide is O=C(NCc1ccc(F)cc1Cl)c1ccc2c(c1)C(C1CC1)Oc1cnccc1-2.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is LRTKATAKRIZOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2/c24-20-10-16(25)5-3-15(20)11-27-23(28)14-4-6-17-18-7-8-26-12-21(18)29-22(13-1-2-13)19(17)9-14/h3-10,12-13,22H,1-2,11H2,(H,27,28).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 408.86 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-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).