tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate

C33H35F3N4O4 — CID 139503793

About tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate

tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate (PubChem CID 139503793) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate
• PubChem CID: 139503793
• Molecular Formula: C33H35F3N4O4
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.26
• IUPAC Name: tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate
• SMILES: CCCN(CCCc1ccc(-c2cn3c4c(nc3cc2F)C(=O)CC4c2ccccc2OC(F)F)cn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H35F3N4O4/c1-5-14-39(32(42)44-33(2,3)4)15-8-9-21-13-12-20(18-37-21)24-19-40-28(17-25(24)34)38-29-26(41)16-23(30(29)40)22-10-6-7-11-27(22)43-31(35)36/h6-7,10-13,17-19,23,31H,5,8-9,14-16H2,1-4H3
• InChIKey: ZCWJHFWHADUFNR-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate (CID 139503793) is tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate is CCCN(CCCc1ccc(-c2cn3c4c(nc3cc2F)C(=O)CC4c2ccccc2OC(F)F)cn1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate?

The InChIKey is ZCWJHFWHADUFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4/c1-5-14-39(32(42)44-33(2,3)4)15-8-9-21-13-12-20(18-37-21)24-19-40-28(17-25(24)34)38-29-26(41)16-23(30(29)40)22-10-6-7-11-27(22)43-31(35)36/h6-7,10-13,17-19,23,31H,5,8-9,14-16H2,1-4H3.

What are the key properties of tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate?

tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate has a molecular weight of 608.66 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate is sourced from PubChem (CID 139503793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).