ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate

C33H32FN3O6 — CID 66769109

IUPACethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate
SMILESCCOC(=O)OC1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(OC(=O)NCCc3ccccc3)ccc21
InChIInChI=1S/C33H32FN3O6/c1-4-41-32(40)43-27-19-37(30(38)22-10-12-23(34)13-11-22)20-33(2,3)28-25-15-14-24(18-26(25)36-29(27)28)42-31(39)35-17-16-21-8-6-5-7-9-21/h5-15,18-19,36H,4,16-17,20H2,1-3H3,(H,35,39)
InChIKeyBRPXVVFDURKDLY-UHFFFAOYSA-N
MW585.63 g/mol
LogP6.54
Rot. Bonds7

About ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate

ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate (PubChem CID 66769109) has the molecular formula C33H32FN3O6 and a molecular weight of 585.63 g/mol. Its IUPAC name is ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate
PubChem CID66769109
Molecular FormulaC33H32FN3O6
Molecular Weight585.63 g/mol
Exact Mass585.23
IUPAC Nameethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate
SMILESCCOC(=O)OC1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(OC(=O)NCCc3ccccc3)ccc21
InChIInChI=1S/C33H32FN3O6/c1-4-41-32(40)43-27-19-37(30(38)22-10-12-23(34)13-11-22)20-33(2,3)28-25-15-14-24(18-26(25)36-29(27)28)42-31(39)35-17-16-21-8-6-5-7-9-21/h5-15,18-19,36H,4,16-17,20H2,1-3H3,(H,35,39)
InChIKeyBRPXVVFDURKDLY-UHFFFAOYSA-N
XLogP6.54
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(pyridin-3-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10415310
ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640220
ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11756606
8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 118241027
(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone
CID 163868783
carbanide;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-morpholin-4-ylethoxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 158163571
3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 141180163
propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(morpholin-4-ylmethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 162700792
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 52904890
propan-2-yl 3-[(3,4-difluorophenyl)-hydroxymethylidene]-8-[2-(dimethylamino)ethylcarbamoyloxy]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-ium-5-carboxylate
CID 163793858
(4-methylphenyl) N-(2-phenylethyl)carbamate
CID 10801006
phenyl N-(2-phenylethyl)carbamate
CID 12632743

Frequently Asked Questions

What is the IUPAC name of ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate?
The IUPAC name of ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate (CID 66769109) is ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate.
What is the SMILES notation for ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate?
The canonical SMILES for ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate is CCOC(=O)OC1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(OC(=O)NCCc3ccccc3)ccc21.
What is the InChIKey of ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate?
The InChIKey is BRPXVVFDURKDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O6/c1-4-41-32(40)43-27-19-37(30(38)22-10-12-23(34)13-11-22)20-33(2,3)28-25-15-14-24(18-26(25)36-29(27)28)42-31(39)35-17-16-21-8-6-5-7-9-21/h5-15,18-19,36H,4,16-17,20H2,1-3H3,(H,35,39).
What are the key properties of ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate?
ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate has a molecular weight of 585.63 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate is sourced from PubChem (CID 66769109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).