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

C29H27FN4O4 — CID 168723522

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

(4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (PubChem CID 168723522) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• PubChem CID: 168723522
• Molecular Formula: C29H27FN4O4
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.20
• IUPAC Name: (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
• SMILES: C[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5cccc(C6(O)CCOC6)n5)ccc4cn3)cc21
• InChI: InChI=1S/C29H27FN4O4/c1-28(30)16-38-15-20-6-5-18(11-22(20)28)27(35)32-14-21-12-25-19(13-31-21)7-8-24(33-25)23-3-2-4-26(34-23)29(36)9-10-37-17-29/h2-8,11-13,36H,9-10,14-17H2,1H3,(H,32,35)/t28-,29?/m1/s1
• InChIKey: GZUJACDMIYFSGW-FICMROCWSA-N
• XLogP: 3.94
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The IUPAC name of (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide (CID 168723522) is (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide.

What is the SMILES notation for (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The canonical SMILES for (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(F)COCc2ccc(C(=O)NCc3cc4nc(-c5cccc(C6(O)CCOC6)n5)ccc4cn3)cc21.

What is the InChIKey of (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

The InChIKey is GZUJACDMIYFSGW-FICMROCWSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-28(30)16-38-15-20-6-5-18(11-22(20)28)27(35)32-14-21-12-25-19(13-31-21)7-8-24(33-25)23-3-2-4-26(34-23)29(36)9-10-37-17-29/h2-8,11-13,36H,9-10,14-17H2,1H3,(H,32,35)/t28-,29?/m1/s1.

What are the key properties of (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide?

(4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 168723522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).