tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine

C58H76F4N4O10 — CID 161402860

About tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine

tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine (PubChem CID 161402860) has the molecular formula C58H76F4N4O10 and a molecular weight of 1065.26 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine.

Molecular Properties

• Compound Name: tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine
• PubChem CID: 161402860
• Molecular Formula: C58H76F4N4O10
• Molecular Weight: 1065.26 g/mol
• Exact Mass: 1064.55
• IUPAC Name: tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine
• SMILES: CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCOCOC3)c2)CC1.CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C1CO1.NC1(c2cccc(C3CCOCOC3)c2)CC1
• InChI: InChI=1S/C29H38F2N2O5.C15H19F2NO3.C14H19NO2/c1-28(2,3)38-27(35)33-25(13-19-11-23(30)15-24(31)12-19)26(34)16-32-29(8-9-29)22-6-4-5-20(14-22)21-7-10-36-18-37-17-21;1-15(2,3)21-14(19)18-12(13-8-20-13)6-9-4-10(16)7-11(17)5-9;15-14(5-6-14)13-3-1-2-11(8-13)12-4-7-16-10-17-9-12/h4-6,11-12,14-15,21,25-26,32,34H,7-10,13,16-18H2,1-3H3,(H,33,35);4-5,7,12-13H,6,8H2,1-3H3,(H,18,19);1-3,8,12H,4-7,9-10,15H2
• InChIKey: VULPCSYHBFYEHL-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 184.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.26
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine?

The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine (CID 161402860) is tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine.

What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine?

The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CCOCOC3)c2)CC1.CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C1CO1.NC1(c2cccc(C3CCOCOC3)c2)CC1.

What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine?

The InChIKey is VULPCSYHBFYEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N2O5.C15H19F2NO3.C14H19NO2/c1-28(2,3)38-27(35)33-25(13-19-11-23(30)15-24(31)12-19)26(34)16-32-29(8-9-29)22-6-4-5-20(14-22)21-7-10-36-18-37-17-21;1-15(2,3)21-14(19)18-12(13-8-20-13)6-9-4-10(16)7-11(17)5-9;15-14(5-6-14)13-3-1-2-11(8-13)12-4-7-16-10-17-9-12/h4-6,11-12,14-15,21,25-26,32,34H,7-10,13,16-18H2,1-3H3,(H,33,35);4-5,7,12-13H,6,8H2,1-3H3,(H,18,19);1-3,8,12H,4-7,9-10,15H2.

What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine?

tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine has a molecular weight of 1065.26 g/mol, XLogP of 9.43, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate;tert-butyl N-[2-(3,5-difluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate;1-[3-(1,3-dioxepan-5-yl)phenyl]cyclopropan-1-amine is sourced from PubChem (CID 161402860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).