tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C39H40F3N5O8 — CID 122531433

About tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 122531433) has the molecular formula C39H40F3N5O8 and a molecular weight of 763.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 122531433
• Molecular Formula: C39H40F3N5O8
• Molecular Weight: 763.77 g/mol
• Exact Mass: 763.28
• IUPAC Name: tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC(=O)c1ccc(C(=O)N2CC(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N(Cc3c(OCC(F)(F)F)c[n+]([O-])c4ccccc34)c3ccccc32)cc1
• InChI: InChI=1S/C39H40F3N5O8/c1-23(44(6)37(52)55-38(3,4)5)34(49)43-29-20-46(35(50)26-17-15-25(16-18-26)24(2)48)32-14-10-9-13-31(32)45(36(29)51)19-28-27-11-7-8-12-30(27)47(53)21-33(28)54-22-39(40,41)42/h7-18,21,23,29H,19-20,22H2,1-6H3,(H,43,49)
• InChIKey: ILNSHLYKABLYRU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 152.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.77
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 122531433) is tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC(=O)c1ccc(C(=O)N2CC(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N(Cc3c(OCC(F)(F)F)c[n+]([O-])c4ccccc34)c3ccccc32)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is ILNSHLYKABLYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N5O8/c1-23(44(6)37(52)55-38(3,4)5)34(49)43-29-20-46(35(50)26-17-15-25(16-18-26)24(2)48)32-14-10-9-13-31(32)45(36(29)51)19-28-27-11-7-8-12-30(27)47(53)21-33(28)54-22-39(40,41)42/h7-18,21,23,29H,19-20,22H2,1-6H3,(H,43,49).

What are the key properties of tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 763.77 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-acetylbenzoyl)-5-[[1-oxido-3-(2,2,2-trifluoroethoxy)quinolin-1-ium-4-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 122531433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).