6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid

C21H20F2N2O5 — CID 150662502

IUPAC6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid
SMILESCCOC(=O)c1cc2c([nH]1)C(C(=O)O)=CN(C(=O)c1ccc(F)c(F)c1)CC2(C)C
InChIInChI=1S/C21H20F2N2O5/c1-4-30-20(29)16-8-13-17(24-16)12(19(27)28)9-25(10-21(13,2)3)18(26)11-5-6-14(22)15(23)7-11/h5-9,24H,4,10H2,1-3H3,(H,27,28)
InChIKeyJEEGLXMYMZBMSH-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.33
Rot. Bonds4

About 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid

6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid (PubChem CID 150662502) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid
PubChem CID150662502
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid
SMILESCCOC(=O)c1cc2c([nH]1)C(C(=O)O)=CN(C(=O)c1ccc(F)c(F)c1)CC2(C)C
InChIInChI=1S/C21H20F2N2O5/c1-4-30-20(29)16-8-13-17(24-16)12(19(27)28)9-25(10-21(13,2)3)18(26)11-5-6-14(22)15(23)7-11/h5-9,24H,4,10H2,1-3H3,(H,27,28)
InChIKeyJEEGLXMYMZBMSH-UHFFFAOYSA-N
XLogP3.33
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid with MolForge

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Related Compounds

propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate
CID 140867653
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 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 3-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640220
ethyl 3-(3,4-difluorobenzoyl)spiro[2,6-dihydroazepino[4,5-b]indole-1,1'-cyclobutane]-5-carboxylate
CID 25217514
8-[2-(diethylamino)ethylcarbamoyloxy]-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 154512119
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
(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone
CID 163868783
propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate
CID 121439467
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364
propan-2-yl 11-(3,4-difluorobenzoyl)-5,13,13-trimethyl-3,4,5,7,11-pentazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxylate
CID 137250430
ethyl 8-bromo-3-(4-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 11179211

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid?
The IUPAC name of 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid (CID 150662502) is 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid.
What is the SMILES notation for 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid?
The canonical SMILES for 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid is CCOC(=O)c1cc2c([nH]1)C(C(=O)O)=CN(C(=O)c1ccc(F)c(F)c1)CC2(C)C.
What is the InChIKey of 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid?
The InChIKey is JEEGLXMYMZBMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c1-4-30-20(29)16-8-13-17(24-16)12(19(27)28)9-25(10-21(13,2)3)18(26)11-5-6-14(22)15(23)7-11/h5-9,24H,4,10H2,1-3H3,(H,27,28).
What are the key properties of 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid?
6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid has a molecular weight of 418.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorobenzoyl)-2-ethoxycarbonyl-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylic acid is sourced from PubChem (CID 150662502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).