8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one

C15H13ClFN5O — CID 171774941

IUPAC8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCn1ncc(-c2cc(Cl)c(F)c3[nH]c4c(c23)CC(=O)NCC4)n1
InChIInChI=1S/C15H13ClFN5O/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/h4,6,20H,2-3,5H2,1H3,(H,18,23)
InChIKeyCOMASPIDMOSUFU-UHFFFAOYSA-N
MW333.75 g/mol
LogP1.97
Rot. Bonds1

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

8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774941) has the molecular formula C15H13ClFN5O and a molecular weight of 333.75 g/mol. Its IUPAC name is 8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774941
Molecular FormulaC15H13ClFN5O
Molecular Weight333.75 g/mol
Exact Mass333.08
IUPAC Name8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCn1ncc(-c2cc(Cl)c(F)c3[nH]c4c(c23)CC(=O)NCC4)n1
InChIInChI=1S/C15H13ClFN5O/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/h4,6,20H,2-3,5H2,1H3,(H,18,23)
InChIKeyCOMASPIDMOSUFU-UHFFFAOYSA-N
XLogP1.97
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[[1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]triazol-4-yl]methyl]-2-(1H-indol-3-yl)acetamide
CID 137636713
1-[7-Chloro-6-fluoro-9-(2-methyltriazol-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 156416298
(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
(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
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
(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
N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-methyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxamide
CID 126825152

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774941) is 8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is Cn1ncc(-c2cc(Cl)c(F)c3[nH]c4c(c23)CC(=O)NCC4)n1.
What is the InChIKey of 8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is COMASPIDMOSUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O/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/h4,6,20H,2-3,5H2,1H3,(H,18,23).
What are the key properties of 8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 333.75 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-10-(2-methyltriazol-4-yl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).