2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate

C26H29FN4O6 — CID 140541756

About 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate

2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 140541756) has the molecular formula C26H29FN4O6 and a molecular weight of 512.54 g/mol. Its IUPAC name is 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
• PubChem CID: 140541756
• Molecular Formula: C26H29FN4O6
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
• SMILES: COc1cc(F)c2ccc(=O)n(CCN3CCC(NC(=O)OCc4cc5c(cn4)OCCO5)CC3)c2c1
• InChI: InChI=1S/C26H29FN4O6/c1-34-19-13-21(27)20-2-3-25(32)31(22(20)14-19)9-8-30-6-4-17(5-7-30)29-26(33)37-16-18-12-23-24(15-28-18)36-11-10-35-23/h2-3,12-15,17H,4-11,16H2,1H3,(H,29,33)
• InChIKey: XWVUESVFCRWJAS-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

The IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate (CID 140541756) is 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate.

What is the SMILES notation for 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

The canonical SMILES for 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate is COc1cc(F)c2ccc(=O)n(CCN3CCC(NC(=O)OCc4cc5c(cn4)OCCO5)CC3)c2c1.

What is the InChIKey of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

The InChIKey is XWVUESVFCRWJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O6/c1-34-19-13-21(27)20-2-3-25(32)31(22(20)14-19)9-8-30-6-4-17(5-7-30)29-26(33)37-16-18-12-23-24(15-28-18)36-11-10-35-23/h2-3,12-15,17H,4-11,16H2,1H3,(H,29,33).

What are the key properties of 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 512.54 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl N-[1-[2-(5-fluoro-7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 140541756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).