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

C15H13BrCl2F2N2O — CID 171774928

IUPAC10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCC(F)(F)CC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C15H13BrCl2F2N2O/c1-15(19,20)4-6-5-21-10(23)2-7-11-8(16)3-9(17)12(18)14(11)22-13(6)7/h3,6,22H,2,4-5H2,1H3,(H,21,23)
InChIKeyRIDLQIYVKTWKKT-UHFFFAOYSA-N
MW426.09 g/mol
LogP5.04
Rot. Bonds2

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

10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (PubChem CID 171774928) has the molecular formula C15H13BrCl2F2N2O and a molecular weight of 426.09 g/mol. Its IUPAC name is 10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.

Molecular Properties

Compound Name10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
PubChem CID171774928
Molecular FormulaC15H13BrCl2F2N2O
Molecular Weight426.09 g/mol
Exact Mass423.96
IUPAC Name10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
SMILESCC(F)(F)CC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21
InChIInChI=1S/C15H13BrCl2F2N2O/c1-15(19,20)4-6-5-21-10(23)2-7-11-8(16)3-9(17)12(18)14(11)22-13(6)7/h3,6,22H,2,4-5H2,1H3,(H,21,23)
InChIKeyRIDLQIYVKTWKKT-UHFFFAOYSA-N
XLogP5.04
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.09
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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
5-Bromo-7,8-dichloro-1-(2,2-difluoropropyl)-1,2,4,9-tetrahydrocarbazol-3-one
CID 171774860
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-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
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-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
2-[7,8-dichloro-5-(2,2-difluoropropyl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-10-yl]acetonitrile
CID 171775100
(10-Bromo-8-chloro-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-6-yl) thiohypofluorite
CID 171821163

Frequently Asked Questions

What is the IUPAC name of 10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The IUPAC name of 10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one (CID 171774928) is 10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one.
What is the SMILES notation for 10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The canonical SMILES for 10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is CC(F)(F)CC1CNC(=O)Cc2c1[nH]c1c(Cl)c(Cl)cc(Br)c21.
What is the InChIKey of 10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
The InChIKey is RIDLQIYVKTWKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2F2N2O/c1-15(19,20)4-6-5-21-10(23)2-7-11-8(16)3-9(17)12(18)14(11)22-13(6)7/h3,6,22H,2,4-5H2,1H3,(H,21,23).
What are the key properties of 10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one?
10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one has a molecular weight of 426.09 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7,8-dichloro-5-(2,2-difluoropropyl)-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one is sourced from PubChem (CID 171774928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).