tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one

C53H62F2N8O8 — CID 158766926

About tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one (PubChem CID 158766926) has the molecular formula C53H62F2N8O8 and a molecular weight of 977.12 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one.

Molecular Properties

• Compound Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one
• PubChem CID: 158766926
• Molecular Formula: C53H62F2N8O8
• Molecular Weight: 977.12 g/mol
• Exact Mass: 976.47
• IUPAC Name: tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)cnc3ccc(F)cc32)CC1.O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C29H35FN4O5.C24H27FN4O3/c1-29(2,3)39-28(36)34(19-20-4-7-25-26(16-20)38-15-14-37-25)22-8-10-32(11-9-22)12-13-33-24-17-21(30)5-6-23(24)31-18-27(33)35;25-18-2-3-20-21(14-18)29(24(30)16-27-20)10-9-28-7-5-19(6-8-28)26-15-17-1-4-22-23(13-17)32-12-11-31-22/h4-7,16-18,22H,8-15,19H2,1-3H3;1-4,13-14,16,19,26H,5-12,15H2
• InChIKey: IPJLPDJSTPGICM-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 154.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.12
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one?

The IUPAC name of tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one (CID 158766926) is tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one.

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

The canonical SMILES for tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one is CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)cnc3ccc(F)cc32)CC1.O=c1cnc2ccc(F)cc2n1CCN1CCC(NCc2ccc3c(c2)OCCO3)CC1.

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

The InChIKey is IPJLPDJSTPGICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O5.C24H27FN4O3/c1-29(2,3)39-28(36)34(19-20-4-7-25-26(16-20)38-15-14-37-25)22-8-10-32(11-9-22)12-13-33-24-17-21(30)5-6-23(24)31-18-27(33)35;25-18-2-3-20-21(14-18)29(24(30)16-27-20)10-9-28-7-5-19(6-8-28)26-15-17-1-4-22-23(13-17)32-12-11-31-22/h4-7,16-18,22H,8-15,19H2,1-3H3;1-4,13-14,16,19,26H,5-12,15H2.

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

tert-butyl N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one has a molecular weight of 977.12 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 15 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-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamate;1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoroquinoxalin-2-one is sourced from PubChem (CID 158766926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).