7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile

C26H28FN5O4 — CID 44529419

About 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile

7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile (PubChem CID 44529419) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile.

Molecular Properties

• Compound Name: 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
• PubChem CID: 44529419
• Molecular Formula: C26H28FN5O4
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.21
• IUPAC Name: 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
• SMILES: COc1nc2c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)ccnc2cc1F
• InChI: InChI=1S/C26H28FN5O4/c1-34-26-19(27)12-21-24(31-26)17(2-5-29-21)3-6-32-7-4-20(22(33)15-32)30-14-16-10-18(13-28)25-23(11-16)35-8-9-36-25/h2,5,10-12,20,22,30,33H,3-4,6-9,14-15H2,1H3/t20-,22+/m0/s1
• InChIKey: XXOKHJCIWLQCAX-RBBKRZOGSA-N
• XLogP: 2.19
• TPSA: 112.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?

The IUPAC name of 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile (CID 44529419) is 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile.

What is the SMILES notation for 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?

The canonical SMILES for 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile is COc1nc2c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)ccnc2cc1F.

What is the InChIKey of 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?

The InChIKey is XXOKHJCIWLQCAX-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-34-26-19(27)12-21-24(31-26)17(2-5-29-21)3-6-32-7-4-20(22(33)15-32)30-14-16-10-18(13-28)25-23(11-16)35-8-9-36-25/h2,5,10-12,20,22,30,33H,3-4,6-9,14-15H2,1H3/t20-,22+/m0/s1.

What are the key properties of 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?

7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile has a molecular weight of 493.54 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[[(3R,4S)-1-[2-(7-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile is sourced from PubChem (CID 44529419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).