(4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide

C26H22FN3O2 — CID 156818878

IUPAC(4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5ccccc5)ccc4cn3)cc21
InChIInChI=1S/C26H22FN3O2/c1-26(27)16-32-15-20-8-7-18(11-22(20)26)25(31)29-14-21-12-24-19(13-28-21)9-10-23(30-24)17-5-3-2-4-6-17/h2-13H,14-16H2,1H3,(H,29,31)/t26-/m1/s1
InChIKeyZIXRGPXCUDELTI-AREMUKBSSA-N
MW427.48 g/mol
LogP4.94
Rot. Bonds4

About (4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide

(4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide (PubChem CID 156818878) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is (4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
PubChem CID156818878
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name(4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5ccccc5)ccc4cn3)cc21
InChIInChI=1S/C26H22FN3O2/c1-26(27)16-32-15-20-8-7-18(11-22(20)26)25(31)29-14-21-12-24-19(13-28-21)9-10-23(30-24)17-5-3-2-4-6-17/h2-13H,14-16H2,1H3,(H,29,31)/t26-/m1/s1
InChIKeyZIXRGPXCUDELTI-AREMUKBSSA-N
XLogP4.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide?
The IUPAC name of (4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide (CID 156818878) is (4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide?
The canonical SMILES for (4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5ccccc5)ccc4cn3)cc21.
What is the InChIKey of (4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is ZIXRGPXCUDELTI-AREMUKBSSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-26(27)16-32-15-20-8-7-18(11-22(20)26)25(31)29-14-21-12-24-19(13-28-21)9-10-23(30-24)17-5-3-2-4-6-17/h2-13H,14-16H2,1H3,(H,29,31)/t26-/m1/s1.
What are the key properties of (4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide?
(4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 156818878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).