12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane

C29H42F3N5O4 — CID 143642952

About 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane

12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane (PubChem CID 143642952) has the molecular formula C29H42F3N5O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane.

Molecular Properties

• Compound Name: 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane
• PubChem CID: 143642952
• Molecular Formula: C29H42F3N5O4
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.32
• IUPAC Name: 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane
• SMILES: CCC.Cc1cccc(C(F)(F)F)c1.NCC1NC(=O)CNC(=O)CNCCOc2ccccc2CCCNC1=O
• InChI: InChI=1S/C18H27N5O4.C8H7F3.C3H8/c19-10-14-18(26)21-7-3-5-13-4-1-2-6-15(13)27-9-8-20-11-16(24)22-12-17(25)23-14;1-6-3-2-4-7(5-6)8(9,10)11;1-3-2/h1-2,4,6,14,20H,3,5,7-12,19H2,(H,21,26)(H,22,24)(H,23,25);2-5H,1H3;3H2,1-2H3
• InChIKey: CJQLODUBTSTDSQ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 134.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane?

The IUPAC name of 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane (CID 143642952) is 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane.

What is the SMILES notation for 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane?

The canonical SMILES for 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane is CCC.Cc1cccc(C(F)(F)F)c1.NCC1NC(=O)CNC(=O)CNCCOc2ccccc2CCCNC1=O.

What is the InChIKey of 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane?

The InChIKey is CJQLODUBTSTDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4.C8H7F3.C3H8/c19-10-14-18(26)21-7-3-5-13-4-1-2-6-15(13)27-9-8-20-11-16(24)22-12-17(25)23-14;1-6-3-2-4-7(5-6)8(9,10)11;1-3-2/h1-2,4,6,14,20H,3,5,7-12,19H2,(H,21,26)(H,22,24)(H,23,25);2-5H,1H3;3H2,1-2H3.

What are the key properties of 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane?

12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane has a molecular weight of 581.68 g/mol, XLogP of 2.71, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane is sourced from PubChem (CID 143642952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).