2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane

C17H17Cl2F2N3O — CID 171821218

IUPAC2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane
SMILESCC(C)(F)F.N#CCc1cc(Cl)c(Cl)c2[nH]c3c(c12)CC(=O)NCC3
InChIInChI=1S/C14H11Cl2N3O.C3H6F2/c15-9-5-7(1-3-17)12-8-6-11(20)18-4-2-10(8)19-14(12)13(9)16;1-3(2,4)5/h5,19H,1-2,4,6H2,(H,18,20);1-2H3
InChIKeyXHSXHLQUAWTOBE-UHFFFAOYSA-N
MW388.25 g/mol
LogP4.42
Rot. Bonds1

About 2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane

2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane (PubChem CID 171821218) has the molecular formula C17H17Cl2F2N3O and a molecular weight of 388.25 g/mol. Its IUPAC name is 2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane.

Molecular Properties

Compound Name2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane
PubChem CID171821218
Molecular FormulaC17H17Cl2F2N3O
Molecular Weight388.25 g/mol
Exact Mass387.07
IUPAC Name2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane
SMILESCC(C)(F)F.N#CCc1cc(Cl)c(Cl)c2[nH]c3c(c12)CC(=O)NCC3
InChIInChI=1S/C14H11Cl2N3O.C3H6F2/c15-9-5-7(1-3-17)12-8-6-11(20)18-4-2-10(8)19-14(12)13(9)16;1-3(2,4)5/h5,19H,1-2,4,6H2,(H,18,20);1-2H3
InChIKeyXHSXHLQUAWTOBE-UHFFFAOYSA-N
XLogP4.42
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.42
H-Bond Donors ≤ 52
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
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
7,8-dichloro-10-(3,3-difluoropropylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774825
7,8-dichloro-10-(2,2-difluoroethylamino)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774862
(5S)-7,8-dichloro-5-(2,2-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774901
7,8-dichloro-5-(2,2-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774910
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
10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774928
(5R)-7,8-dichloro-5-(2,2-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774948
7,8-dichloro-5-(3,3-difluoropropyl)-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775008
10-bromo-7,8-dichloro-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775034
(1S)-7,8-dichloro-10-[(2,2-difluoro-3-hydroxypropyl)amino]-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775059

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane?
The IUPAC name of 2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane (CID 171821218) is 2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane.
What is the SMILES notation for 2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane?
The canonical SMILES for 2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane is CC(C)(F)F.N#CCc1cc(Cl)c(Cl)c2[nH]c3c(c12)CC(=O)NCC3.
What is the InChIKey of 2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane?
The InChIKey is XHSXHLQUAWTOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O.C3H6F2/c15-9-5-7(1-3-17)12-8-6-11(20)18-4-2-10(8)19-14(12)13(9)16;1-3(2,4)5/h5,19H,1-2,4,6H2,(H,18,20);1-2H3.
What are the key properties of 2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane?
2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane has a molecular weight of 388.25 g/mol, XLogP of 4.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dichloro-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl)acetonitrile;2,2-difluoropropane is sourced from PubChem (CID 171821218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).