tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate

C39H39N3O7S — CID 176920581

IUPACtert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1cc2c(cc1C(=O)Nc1ccc3c(ccn3C(=O)OC(C)(C)C)c1)-c1sccc1CCO2
InChIInChI=1S/C39H39N3O7S/c1-22(2)21-40-35(43)25-7-9-27(30(18-25)37(45)47-6)28-20-33-31(34-23(12-15-48-33)13-16-50-34)19-29(28)36(44)41-26-8-10-32-24(17-26)11-14-42(32)38(46)49-39(3,4)5/h7-11,13-14,16-20,22H,12,15,21H2,1-6H3,(H,40,43)(H,41,44)
InChIKeyOZLKDGKCHITENC-UHFFFAOYSA-N
MW693.82 g/mol
LogP8.18
Rot. Bonds7

About tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate

tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate (PubChem CID 176920581) has the molecular formula C39H39N3O7S and a molecular weight of 693.82 g/mol. Its IUPAC name is tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate
PubChem CID176920581
Molecular FormulaC39H39N3O7S
Molecular Weight693.82 g/mol
Exact Mass693.25
IUPAC Nametert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1cc2c(cc1C(=O)Nc1ccc3c(ccn3C(=O)OC(C)(C)C)c1)-c1sccc1CCO2
InChIInChI=1S/C39H39N3O7S/c1-22(2)21-40-35(43)25-7-9-27(30(18-25)37(45)47-6)28-20-33-31(34-23(12-15-48-33)13-16-50-34)19-29(28)36(44)41-26-8-10-32-24(17-26)11-14-42(32)38(46)49-39(3,4)5/h7-11,13-14,16-20,22H,12,15,21H2,1-6H3,(H,40,43)(H,41,44)
InChIKeyOZLKDGKCHITENC-UHFFFAOYSA-N
XLogP8.18
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.82
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate
CID 176920617
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
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 176920674
tert-butyl N-[[4-[(8-chloro-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl)amino]phenyl]methyl]carbamate;ethane
CID 176919907
ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
CID 176920268
2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920201
methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920013
2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920638
methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate
CID 176920637
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
CID 164888188
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043993

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate (CID 176920581) is tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate is COC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1cc2c(cc1C(=O)Nc1ccc3c(ccn3C(=O)OC(C)(C)C)c1)-c1sccc1CCO2.
What is the InChIKey of tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate?
The InChIKey is OZLKDGKCHITENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O7S/c1-22(2)21-40-35(43)25-7-9-27(30(18-25)37(45)47-6)28-20-33-31(34-23(12-15-48-33)13-16-50-34)19-29(28)36(44)41-26-8-10-32-24(17-26)11-14-42(32)38(46)49-39(3,4)5/h7-11,13-14,16-20,22H,12,15,21H2,1-6H3,(H,40,43)(H,41,44).
What are the key properties of tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate?
tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate has a molecular weight of 693.82 g/mol, XLogP of 8.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate is sourced from PubChem (CID 176920581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).