tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate

C31H38FN3O5 — CID 59398018

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 59398018) has the molecular formula C31H38FN3O5 and a molecular weight of 551.66 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
• PubChem CID: 59398018
• Molecular Formula: C31H38FN3O5
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate
• SMILES: Cc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(F)ccc12
• InChI: InChI=1S/C31H38FN3O5/c1-21-17-29(36)34(26-19-23(32)6-7-25(21)26)14-13-33-11-9-24(10-12-33)35(30(37)40-31(2,3)4)20-22-5-8-27-28(18-22)39-16-15-38-27/h5-8,17-19,24H,9-16,20H2,1-4H3
• InChIKey: SFMLHZAJAKDGFL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 73.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate (CID 59398018) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate is Cc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)OC(C)(C)C)CC2)c2cc(F)ccc12.

What is the InChIKey of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

The InChIKey is SFMLHZAJAKDGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O5/c1-21-17-29(36)34(26-19-23(32)6-7-25(21)26)14-13-33-11-9-24(10-12-33)35(30(37)40-31(2,3)4)20-22-5-8-27-28(18-22)39-16-15-38-27/h5-8,17-19,24H,9-16,20H2,1-4H3.

What are the key properties of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate?

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 551.66 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-4-methyl-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 59398018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).