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

C20H25Cl2F2N5O — CID 171821295

IUPAC7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane
SMILESCC.CC(C)(F)F.Cn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1
InChIInChI=1S/C15H13Cl2N5O.C3H6F2.C2H6/c1-22-19-6-11(21-22)7-4-9(16)14(17)15-13(7)8-5-12(23)18-3-2-10(8)20-15;1-3(2,4)5;1-2/h4,6,20H,2-3,5H2,1H3,(H,18,23);1-2H3;1-2H3
InChIKeyRPMZNWNXCOSKPS-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.17
Rot. Bonds1

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

7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane (PubChem CID 171821295) has the molecular formula C20H25Cl2F2N5O and a molecular weight of 460.36 g/mol. Its IUPAC name is 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane.

Molecular Properties

Compound Name7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane
PubChem CID171821295
Molecular FormulaC20H25Cl2F2N5O
Molecular Weight460.36 g/mol
Exact Mass459.14
IUPAC Name7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane
SMILESCC.CC(C)(F)F.Cn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1
InChIInChI=1S/C15H13Cl2N5O.C3H6F2.C2H6/c1-22-19-6-11(21-22)7-4-9(16)14(17)15-13(7)8-5-12(23)18-3-2-10(8)20-15;1-3(2,4)5;1-2/h4,6,20H,2-3,5H2,1H3,(H,18,23);1-2H3;1-2H3
InChIKeyRPMZNWNXCOSKPS-UHFFFAOYSA-N
XLogP5.17
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane with MolForge

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Related Compounds

(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 166634267
2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid
CID 171774927
(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
8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774941
(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
7,8-dichloro-10-(2-methyltriazol-4-yl)-5-[2-(2,2,2-trifluoroethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171775148
7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane
CID 171821203
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
7,8-dichloro-5-(3,3-difluoropropyl)-10-(2-methyl-4H-triazol-2-ium-5-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 172063800
(5R)-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 176067031

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane?
The IUPAC name of 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane (CID 171821295) is 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane.
What is the SMILES notation for 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane?
The canonical SMILES for 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane is CC.CC(C)(F)F.Cn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4)n1.
What is the InChIKey of 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane?
The InChIKey is RPMZNWNXCOSKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N5O.C3H6F2.C2H6/c1-22-19-6-11(21-22)7-4-9(16)14(17)15-13(7)8-5-12(23)18-3-2-10(8)20-15;1-3(2,4)5;1-2/h4,6,20H,2-3,5H2,1H3,(H,18,23);1-2H3;1-2H3.
What are the key properties of 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane?
7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane has a molecular weight of 460.36 g/mol, XLogP of 5.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one;2,2-difluoropropane;ethane is sourced from PubChem (CID 171821295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).