tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate

C24H29F2N3O4 — CID 123367725

About tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate

tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate (PubChem CID 123367725) has the molecular formula C24H29F2N3O4 and a molecular weight of 461.51 g/mol. Its IUPAC name is tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
• PubChem CID: 123367725
• Molecular Formula: C24H29F2N3O4
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.21
• IUPAC Name: tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
• SMILES: CC1CCCC(NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(OC(F)F)cc2NC1=O
• InChI: InChI=1S/C24H29F2N3O4/c1-14-6-5-7-18(29-23(31)33-24(2,3)4)20-12-15(10-11-27-20)17-9-8-16(32-22(25)26)13-19(17)28-21(14)30/h8-14,18,22H,5-7H2,1-4H3,(H,28,30)(H,29,31)
• InChIKey: KSLIZWCWAHVJCF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?

The IUPAC name of tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate (CID 123367725) is tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate is CC1CCCC(NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(OC(F)F)cc2NC1=O.

What is the InChIKey of tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?

The InChIKey is KSLIZWCWAHVJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O4/c1-14-6-5-7-18(29-23(31)33-24(2,3)4)20-12-15(10-11-27-20)17-9-8-16(32-22(25)26)13-19(17)28-21(14)30/h8-14,18,22H,5-7H2,1-4H3,(H,28,30)(H,29,31).

What are the key properties of tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?

tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate has a molecular weight of 461.51 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(difluoromethoxy)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate is sourced from PubChem (CID 123367725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).