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

C23H18ClFN2O2 — CID 121363853

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESO=C(NCc1c(F)cccc1Cl)c1ccc2c(c1)C(C1CC1)Oc1cnccc1-2
InChIInChI=1S/C23H18ClFN2O2/c24-19-2-1-3-20(25)18(19)11-27-23(28)14-6-7-15-16-8-9-26-12-21(16)29-22(13-4-5-13)17(15)10-14/h1-3,6-10,12-13,22H,4-5,11H2,(H,27,28)
InChIKeyIDTSFWRLGTYSKY-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.31
Rot. Bonds4

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

N-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 121363853) has the molecular formula C23H18ClFN2O2 and a molecular weight of 408.86 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID121363853
Molecular FormulaC23H18ClFN2O2
Molecular Weight408.86 g/mol
Exact Mass408.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESO=C(NCc1c(F)cccc1Cl)c1ccc2c(c1)C(C1CC1)Oc1cnccc1-2
InChIInChI=1S/C23H18ClFN2O2/c24-19-2-1-3-20(25)18(19)11-27-23(28)14-6-7-15-16-8-9-26-12-21(16)29-22(13-4-5-13)17(15)10-14/h1-3,6-10,12-13,22H,4-5,11H2,(H,27,28)
InChIKeyIDTSFWRLGTYSKY-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-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 121363853) is N-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide is O=C(NCc1c(F)cccc1Cl)c1ccc2c(c1)C(C1CC1)Oc1cnccc1-2.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is IDTSFWRLGTYSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2/c24-19-2-1-3-20(25)18(19)11-27-23(28)14-6-7-15-16-8-9-26-12-21(16)29-22(13-4-5-13)17(15)10-14/h1-3,6-10,12-13,22H,4-5,11H2,(H,27,28).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
N-[(2-chloro-6-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-6-fluorophenyl)methyl]-6-cyclopropyl-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 121363853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).