(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone

C23H22F2N2O — CID 163868783

IUPAC(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone
SMILESCCC1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C23H22F2N2O/c1-4-14-12-27(22(28)15-9-10-17(24)18(25)11-15)13-23(2,3)20-16-7-5-6-8-19(16)26-21(14)20/h5-12,26H,4,13H2,1-3H3
InChIKeyPIYYZMWCJXSSPZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.63
Rot. Bonds2

About (3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone

(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone (PubChem CID 163868783) has the molecular formula C23H22F2N2O and a molecular weight of 380.44 g/mol. Its IUPAC name is (3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone
PubChem CID163868783
Molecular FormulaC23H22F2N2O
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone
SMILESCCC1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21
InChIInChI=1S/C23H22F2N2O/c1-4-14-12-27(22(28)15-9-10-17(24)18(25)11-15)13-23(2,3)20-16-7-5-6-8-19(16)26-21(14)20/h5-12,26H,4,13H2,1-3H3
InChIKeyPIYYZMWCJXSSPZ-UHFFFAOYSA-N
XLogP5.63
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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-(3,4-difluorobenzoyl)-1,1-dimethyl-8-(2-phenylethylamino)-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 66640220
ethyl 3-(4-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 10477364
ethyl 3-(3,4-difluorobenzoyl)spiro[2,6-dihydroazepino[4,5-b]indole-1,1'-cyclobutane]-5-carboxylate
CID 25217514
3-(3,4-difluorobenzoyl)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide
CID 123429786
3-benzoyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
CID 141180163
3-(3,4-difluorobenzoyl)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide
CID 123157457
3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide
CID 123707969
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
propan-2-yl 3-(3-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745274
ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 137348838

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone?
The IUPAC name of (3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone (CID 163868783) is (3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone.
What is the SMILES notation for (3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone?
The canonical SMILES for (3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone is CCC1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21.
What is the InChIKey of (3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone?
The InChIKey is PIYYZMWCJXSSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O/c1-4-14-12-27(22(28)15-9-10-17(24)18(25)11-15)13-23(2,3)20-16-7-5-6-8-19(16)26-21(14)20/h5-12,26H,4,13H2,1-3H3.
What are the key properties of (3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone?
(3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone has a molecular weight of 380.44 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-(5-ethyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indol-3-yl)methanone is sourced from PubChem (CID 163868783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).