tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate

C28H34F2N4O3 — CID 118055580

About tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate (PubChem CID 118055580) has the molecular formula C28H34F2N4O3 and a molecular weight of 512.60 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate
• PubChem CID: 118055580
• Molecular Formula: C28H34F2N4O3
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.26
• IUPAC Name: tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC1CN(C(=O)[C@]23CC[C@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)C1
• InChI: InChI=1S/C28H34F2N4O3/c1-26(2,3)37-25(36)31-12-10-16-14-34(15-16)24(35)28-11-9-18(27(28,4)5)17-13-21(32-33-23(17)28)22-19(29)7-6-8-20(22)30/h6-8,13,16,18H,9-12,14-15H2,1-5H3,(H,31,36)/t18-,28+/m1/s1
• InChIKey: LSKCROZZBDLTPY-WRHNGFHOSA-N
• XLogP: 4.95
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate (CID 118055580) is tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CN(C(=O)[C@]23CC[C@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)C1.

What is the InChIKey of tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate?

The InChIKey is LSKCROZZBDLTPY-WRHNGFHOSA-N. The full InChI is InChI=1S/C28H34F2N4O3/c1-26(2,3)37-25(36)31-12-10-16-14-34(15-16)24(35)28-11-9-18(27(28,4)5)17-13-21(32-33-23(17)28)22-19(29)7-6-8-20(22)30/h6-8,13,16,18H,9-12,14-15H2,1-5H3,(H,31,36)/t18-,28+/m1/s1.

What are the key properties of tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate?

tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate has a molecular weight of 512.60 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[1-[(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbonyl]azetidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 118055580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).