tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate

C27H30F2N2O4 — CID 140785477

About tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate (PubChem CID 140785477) has the molecular formula C27H30F2N2O4 and a molecular weight of 484.54 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate
• PubChem CID: 140785477
• Molecular Formula: C27H30F2N2O4
• Molecular Weight: 484.54 g/mol
• Exact Mass: 484.22
• IUPAC Name: tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate
• SMILES: CCOc1ncc(C)c2c(C(=O)c3c(F)cc(C(C)(C)NC(=O)OC(C)(C)C)cc3F)cccc12
• InChI: InChI=1S/C27H30F2N2O4/c1-8-34-24-18-11-9-10-17(21(18)15(2)14-30-24)23(32)22-19(28)12-16(13-20(22)29)27(6,7)31-25(33)35-26(3,4)5/h9-14H,8H2,1-7H3,(H,31,33)
• InChIKey: FIPIKCDNFYROGO-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.54
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate (CID 140785477) is tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate is CCOc1ncc(C)c2c(C(=O)c3c(F)cc(C(C)(C)NC(=O)OC(C)(C)C)cc3F)cccc12.

What is the InChIKey of tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate?

The InChIKey is FIPIKCDNFYROGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O4/c1-8-34-24-18-11-9-10-17(21(18)15(2)14-30-24)23(32)22-19(28)12-16(13-20(22)29)27(6,7)31-25(33)35-26(3,4)5/h9-14H,8H2,1-7H3,(H,31,33).

What are the key properties of tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate?

tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate has a molecular weight of 484.54 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]propan-2-yl]carbamate is sourced from PubChem (CID 140785477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).