ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C32H32FN3O3 — CID 11756606

IUPACethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(N(C)Cc3ccccc3)ccc21
InChIInChI=1S/C32H32FN3O3/c1-5-39-31(38)26-19-36(30(37)22-11-13-23(33)14-12-22)20-32(2,3)28-25-16-15-24(17-27(25)34-29(26)28)35(4)18-21-9-7-6-8-10-21/h6-17,19,34H,5,18,20H2,1-4H3
InChIKeyYZGJEKBSCLGOPC-UHFFFAOYSA-N
MW525.62 g/mol
LogP6.28
Rot. Bonds6

About ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 11756606) has the molecular formula C32H32FN3O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID11756606
Molecular FormulaC32H32FN3O3
Molecular Weight525.62 g/mol
Exact Mass525.24
IUPAC Nameethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(N(C)Cc3ccccc3)ccc21
InChIInChI=1S/C32H32FN3O3/c1-5-39-31(38)26-19-36(30(37)22-11-13-23(33)14-12-22)20-32(2,3)28-25-16-15-24(17-27(25)34-29(26)28)35(4)18-21-9-7-6-8-10-21/h6-17,19,34H,5,18,20H2,1-4H3
InChIKeyYZGJEKBSCLGOPC-UHFFFAOYSA-N
XLogP6.28
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11443797
ethyl 8-bromo-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11179211
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364
ethyl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640220
ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(pyridin-3-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10415310
ethyl 8-(cyclopentylcarbamoyloxy)-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10369825
ethyl 9-[acetyl(thiophen-2-yl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 91449324
ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-[methyl(pyridin-4-yl)carbamoyl]oxy-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-pyridin-2-ylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 87680144
ethyl [3-(4-fluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indol-5-yl] carbonate
CID 66769109
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 121447735
ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640550
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

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 11756606) is ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1cc(N(C)Cc3ccccc3)ccc21.
What is the InChIKey of ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is YZGJEKBSCLGOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3/c1-5-39-31(38)26-19-36(30(37)22-11-13-23(33)14-12-22)20-32(2,3)28-25-16-15-24(17-27(25)34-29(26)28)35(4)18-21-9-7-6-8-10-21/h6-17,19,34H,5,18,20H2,1-4H3.
What are the key properties of ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 525.62 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 11756606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).