tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide

C38H39BrN4O7S — CID 176920174

About tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide

tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide (PubChem CID 176920174) has the molecular formula C38H39BrN4O7S and a molecular weight of 775.72 g/mol. Its IUPAC name is tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide.

Molecular Properties

• Compound Name: tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide
• PubChem CID: 176920174
• Molecular Formula: C38H39BrN4O7S
• Molecular Weight: 775.72 g/mol
• Exact Mass: 774.17
• IUPAC Name: tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide
• SMILES: CCCNC=O.COC(=O)c1nc(C)ccc1-c1cc2c(cc1C(=O)Nc1ccc3c(ccn3C(=O)OC(C)(C)C)c1Br)-c1sccc1CCO2
• InChI: InChI=1S/C34H30BrN3O6S.C4H9NO/c1-18-6-7-20(29(36-18)32(40)42-5)22-17-27-24(30-19(11-14-43-27)12-15-45-30)16-23(22)31(39)37-25-8-9-26-21(28(25)35)10-13-38(26)33(41)44-34(2,3)4;1-2-3-5-4-6/h6-10,12-13,15-17H,11,14H2,1-5H3,(H,37,39);4H,2-3H2,1H3,(H,5,6)
• InChIKey: DCKRRFLWHLHEIH-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.72
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide?

The IUPAC name of tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide (CID 176920174) is tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide.

What is the SMILES notation for tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide?

The canonical SMILES for tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide is CCCNC=O.COC(=O)c1nc(C)ccc1-c1cc2c(cc1C(=O)Nc1ccc3c(ccn3C(=O)OC(C)(C)C)c1Br)-c1sccc1CCO2.

What is the InChIKey of tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide?

The InChIKey is DCKRRFLWHLHEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrN3O6S.C4H9NO/c1-18-6-7-20(29(36-18)32(40)42-5)22-17-27-24(30-19(11-14-43-27)12-15-45-30)16-23(22)31(39)37-25-8-9-26-21(28(25)35)10-13-38(26)33(41)44-34(2,3)4;1-2-3-5-4-6/h6-10,12-13,15-17H,11,14H2,1-5H3,(H,37,39);4H,2-3H2,1H3,(H,5,6).

What are the key properties of tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide?

tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide has a molecular weight of 775.72 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide is sourced from PubChem (CID 176920174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).