1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile

C25H26FN5O3 — CID 25008769

About 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile

1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile (PubChem CID 25008769) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
• PubChem CID: 25008769
• Molecular Formula: C25H26FN5O3
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.20
• IUPAC Name: 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile
• SMILES: N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1
• InChI: InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2/t20-,21+/m1/s1
• InChIKey: JYJKOWWSKTWAJA-RTWAWAEBSA-N
• XLogP: 2.24
• TPSA: 92.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?

The IUPAC name of 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile (CID 25008769) is 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile.

What is the SMILES notation for 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?

The canonical SMILES for 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile is N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4cc5c(cn4)OCCO5)[C@H](F)C3)c2c1.

What is the InChIKey of 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?

The InChIKey is JYJKOWWSKTWAJA-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2/t20-,21+/m1/s1.

What are the key properties of 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile?

1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile has a molecular weight of 463.51 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R,4S)-4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-3-fluoropiperidin-1-yl]ethyl]-2-oxoquinoline-7-carbonitrile is sourced from PubChem (CID 25008769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).