(10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite

C12H9BrClFN2OS — CID 171821163

IUPAC(10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite
SMILESO=C1Cc2c(n(SF)c3cc(Cl)cc(Br)c23)CCN1
InChIInChI=1S/C12H9BrClFN2OS/c13-8-3-6(14)4-10-12(8)7-5-11(18)16-2-1-9(7)17(10)19-15/h3-4H,1-2,5H2,(H,16,18)
InChIKeyIAUBWQQBKFJOEB-UHFFFAOYSA-N
MW363.64 g/mol
LogP3.65
Rot. Bonds1

About (10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite

(10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite (PubChem CID 171821163) has the molecular formula C12H9BrClFN2OS and a molecular weight of 363.64 g/mol. Its IUPAC name is (10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite.

Molecular Properties

Compound Name(10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite
PubChem CID171821163
Molecular FormulaC12H9BrClFN2OS
Molecular Weight363.64 g/mol
Exact Mass361.93
IUPAC Name(10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite
SMILESO=C1Cc2c(n(SF)c3cc(Cl)cc(Br)c23)CCN1
InChIInChI=1S/C12H9BrClFN2OS/c13-8-3-6(14)4-10-12(8)7-5-11(18)16-2-1-9(7)17(10)19-15/h3-4H,1-2,5H2,(H,16,18)
InChIKeyIAUBWQQBKFJOEB-UHFFFAOYSA-N
XLogP3.65
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

10-Bromo-7,8-dichloro-1-methyl-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774873
10-Bromo-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774906
10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774928
10-Bromo-7,8-dichloro-6-(2,2-difluoroethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171775026
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
10-Bromo-8-chloro-7-fluoro-3,4,5,6-tetrahydroazepino[4,5-B]indol-2(1H)-one
CID 171775062
(1R)-10-bromo-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 176067041
10-bromo-7,8-dichloro-5-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774814
10-bromo-7,8-dichloro-5-[2-(dimethylamino)ethyl]-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774842
10-Bromo-7,8-dichloro-6-methyl-5-(2-oxopropyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774856
10-bromo-7,8-dichloro-1-ethyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774863
10-Bromo-7,8-dichloro-5,5-dimethyl-1,3,4,6-tetrahydroazepino[4,5-b]indol-2-one
CID 171774872

Frequently Asked Questions

What is the IUPAC name of (10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite?
The IUPAC name of (10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite (CID 171821163) is (10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite.
What is the SMILES notation for (10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite?
The canonical SMILES for (10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite is O=C1Cc2c(n(SF)c3cc(Cl)cc(Br)c23)CCN1.
What is the InChIKey of (10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite?
The InChIKey is IAUBWQQBKFJOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2OS/c13-8-3-6(14)4-10-12(8)7-5-11(18)16-2-1-9(7)17(10)19-15/h3-4H,1-2,5H2,(H,16,18).
What are the key properties of (10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite?
(10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite has a molecular weight of 363.64 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10-bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite is sourced from PubChem (CID 171821163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).