7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

C15H15Cl2F2N3O — CID 171774862

IUPAC7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCC1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(NCC(F)F)c3c21
InChIInChI=1S/C15H15Cl2F2N3O/c1-6-11-8(2-3-20-15(6)23)22-14-12(11)9(21-5-10(18)19)4-7(16)13(14)17/h4,6,10,21-22H,2-3,5H2,1H3,(H,20,23)
InChIKeyIGLHWQZBGDGACH-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.93
Rot. Bonds3

About 7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774862) has the molecular formula C15H15Cl2F2N3O and a molecular weight of 362.21 g/mol. Its IUPAC name is 7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774862
Molecular FormulaC15H15Cl2F2N3O
Molecular Weight362.21 g/mol
Exact Mass361.06
IUPAC Name7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCC1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(NCC(F)F)c3c21
InChIInChI=1S/C15H15Cl2F2N3O/c1-6-11-8(2-3-20-15(6)23)22-14-12(11)9(21-5-10(18)19)4-7(16)13(14)17/h4,6,10,21-22H,2-3,5H2,1H3,(H,20,23)
InChIKeyIGLHWQZBGDGACH-UHFFFAOYSA-N
XLogP3.93
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3,4-Dichlorobenzyl)-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
CID 44818608
(1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774850
2-[(5R)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile
CID 171775106
(2S)-N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxypropanamide
CID 171774812
N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
CID 171774821
N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
CID 171774824
7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774825
10-[2-[Tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774871
2-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide
CID 171774879
N-[7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
CID 171774884
2-[tert-butyl(dimethyl)silyl]oxy-N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide
CID 171774889
2-[(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile
CID 171774915

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774862) is 7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is CC1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(NCC(F)F)c3c21.
What is the InChIKey of 7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is IGLHWQZBGDGACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2F2N3O/c1-6-11-8(2-3-20-15(6)23)22-14-12(11)9(21-5-10(18)19)4-7(16)13(14)17/h4,6,10,21-22H,2-3,5H2,1H3,(H,20,23).
What are the key properties of 7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 362.21 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).