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

C16H17Cl2F2N3O — CID 171774825

IUPAC7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCC1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(NCCC(F)F)c3c21
InChIInChI=1S/C16H17Cl2F2N3O/c1-7-12-9(2-4-22-16(7)24)23-15-13(12)10(6-8(17)14(15)18)21-5-3-11(19)20/h6-7,11,21,23H,2-5H2,1H3,(H,22,24)
InChIKeyMBQCBTSPBQYITQ-UHFFFAOYSA-N
MW376.23 g/mol
LogP4.32
Rot. Bonds4

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

7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774825) has the molecular formula C16H17Cl2F2N3O and a molecular weight of 376.23 g/mol. Its IUPAC name is 7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774825
Molecular FormulaC16H17Cl2F2N3O
Molecular Weight376.23 g/mol
Exact Mass375.07
IUPAC Name7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCC1C(=O)NCCc2[nH]c3c(Cl)c(Cl)cc(NCCC(F)F)c3c21
InChIInChI=1S/C16H17Cl2F2N3O/c1-7-12-9(2-4-22-16(7)24)23-15-13(12)10(6-8(17)14(15)18)21-5-3-11(19)20/h6-7,11,21,23H,2-5H2,1H3,(H,22,24)
InChIKeyMBQCBTSPBQYITQ-UHFFFAOYSA-N
XLogP4.32
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 54.32
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-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774862
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-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774825) is 7,8-dichloro-10-(3,3-difluoropropylamino)-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-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 7,8-dichloro-10-(3,3-difluoropropylamino)-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(NCCC(F)F)c3c21.
What is the InChIKey of 7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is MBQCBTSPBQYITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F2N3O/c1-7-12-9(2-4-22-16(7)24)23-15-13(12)10(6-8(17)14(15)18)21-5-3-11(19)20/h6-7,11,21,23H,2-5H2,1H3,(H,22,24).
What are the key properties of 7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 376.23 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).