ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

C31H29FN4O5 — CID 66640550

IUPACethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1ccc(OC(=O)NCc3ccccn3)cc21
InChIInChI=1S/C31H29FN4O5/c1-4-40-29(38)24-17-36(28(37)19-8-10-20(32)11-9-19)18-31(2,3)26-23-15-22(12-13-25(23)35-27(24)26)41-30(39)34-16-21-7-5-6-14-33-21/h5-15,17,35H,4,16,18H2,1-3H3,(H,34,39)
InChIKeyZJAPOPWBXDCCOB-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.33
Rot. Bonds6

About ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (PubChem CID 66640550) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
PubChem CID66640550
Molecular FormulaC31H29FN4O5
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC Nameethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1ccc(OC(=O)NCc3ccccn3)cc21
InChIInChI=1S/C31H29FN4O5/c1-4-40-29(38)24-17-36(28(37)19-8-10-20(32)11-9-19)18-31(2,3)26-23-15-22(12-13-25(23)35-27(24)26)41-30(39)34-16-21-7-5-6-14-33-21/h5-15,17,35H,4,16,18H2,1-3H3,(H,34,39)
InChIKeyZJAPOPWBXDCCOB-UHFFFAOYSA-N
XLogP5.33
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.33
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-(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 8-(cyclopentylcarbamoyloxy)-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10369825
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364
ethyl 8-bromo-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11179211
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 12-(3,4-difluorobenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109422
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109414
ethyl 8-[benzyl(methyl)amino]-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11756606
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-8-[methyl(propan-2-ylcarbamoyl)amino]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11443797

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate (CID 66640550) is ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2c1[nH]c1ccc(OC(=O)NCc3ccccn3)cc21.
What is the InChIKey of ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
The InChIKey is ZJAPOPWBXDCCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-4-40-29(38)24-17-36(28(37)19-8-10-20(32)11-9-19)18-31(2,3)26-23-15-22(12-13-25(23)35-27(24)26)41-30(39)34-16-21-7-5-6-14-33-21/h5-15,17,35H,4,16,18H2,1-3H3,(H,34,39).
What are the key properties of ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate?
ethyl 3-(4-fluorobenzoyl)-1,1-dimethyl-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate has a molecular weight of 556.59 g/mol, XLogP of 5.33, 6 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-9-(pyridin-2-ylmethylcarbamoyloxy)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).