tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate

C25H29F3N4O4 — CID 66744990

About tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate

tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate (PubChem CID 66744990) has the molecular formula C25H29F3N4O4 and a molecular weight of 506.53 g/mol. Its IUPAC name is tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
• PubChem CID: 66744990
• Molecular Formula: C25H29F3N4O4
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.21
• IUPAC Name: tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(C(F)(F)F)CC=CCC(NC(=O)OC(C)(C)C)c1cc-2ccn1
• InChI: InChI=1S/C25H29F3N4O4/c1-24(2,3)36-23(34)32-18-7-5-6-8-21(25(26,27)28)31-19-14-16(30-22(33)35-4)9-10-17(19)15-11-12-29-20(18)13-15/h5-6,9-14,18,21,31H,7-8H2,1-4H3,(H,30,33)(H,32,34)
• InChIKey: PMJVBZVBKIWDCX-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?

The IUPAC name of tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate (CID 66744990) is tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(C(F)(F)F)CC=CCC(NC(=O)OC(C)(C)C)c1cc-2ccn1.

What is the InChIKey of tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?

The InChIKey is PMJVBZVBKIWDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4/c1-24(2,3)36-23(34)32-18-7-5-6-8-21(25(26,27)28)31-19-14-16(30-22(33)35-4)9-10-17(19)15-11-12-29-20(18)13-15/h5-6,9-14,18,21,31H,7-8H2,1-4H3,(H,30,33)(H,32,34).

What are the key properties of tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?

tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate has a molecular weight of 506.53 g/mol, XLogP of 6.19, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate is sourced from PubChem (CID 66744990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).