N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide

C17H16Cl2F3N3O3 — CID 171774824

IUPACN-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
SMILESC[C@@H]1C(=O)NCCc2c1c1c(NC(=O)CO)cc(Cl)c(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C17H16Cl2F3N3O3/c1-7-12-10(2-3-23-16(7)28)25(6-17(20,21)22)15-13(12)9(24-11(27)5-26)4-8(18)14(15)19/h4,7,26H,2-3,5-6H2,1H3,(H,23,28)(H,24,27)/t7-/m0/s1
InChIKeyAKYKOILPJQFPRV-ZETCQYMHSA-N
MW438.23 g/mol
LogP3.22
Rot. Bonds3

About N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide

N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide (PubChem CID 171774824) has the molecular formula C17H16Cl2F3N3O3 and a molecular weight of 438.23 g/mol. Its IUPAC name is N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
PubChem CID171774824
Molecular FormulaC17H16Cl2F3N3O3
Molecular Weight438.23 g/mol
Exact Mass437.05
IUPAC NameN-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
SMILESC[C@@H]1C(=O)NCCc2c1c1c(NC(=O)CO)cc(Cl)c(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C17H16Cl2F3N3O3/c1-7-12-10(2-3-23-16(7)28)25(6-17(20,21)22)15-13(12)9(24-11(27)5-26)4-8(18)14(15)19/h4,7,26H,2-3,5-6H2,1H3,(H,23,28)(H,24,27)/t7-/m0/s1
InChIKeyAKYKOILPJQFPRV-ZETCQYMHSA-N
XLogP3.22
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide with MolForge

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Related Compounds

(1S,5R)-7,8-dichloro-10-(2-hydroxyethylamino)-5-(2-methoxyethyl)-1-methyl-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-2-one
CID 171774850
(2S)-N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxypropanamide
CID 171774812
N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
CID 171774821
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
10-[2-[Tert-butyl(dimethyl)silyl]oxyethylamino]-7,8-dichloro-6-(difluoromethyl)-1-methyl-1,3,4,5-tetrahydroazepino[4,5-b]indol-2-one
CID 171774871
2-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide
CID 171774879
N-[7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide
CID 171774884
2-[tert-butyl(dimethyl)silyl]oxy-N-[7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide
CID 171774889
2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]acetamide
CID 171774925
(2S)-N-[(1S)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxypropanamide
CID 171774949
(2S)-N-[(1R)-7,8-dichloro-6-(difluoromethyl)-1-methyl-2-oxo-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxypropanamide
CID 171774966

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide?
The IUPAC name of N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide (CID 171774824) is N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide is C[C@@H]1C(=O)NCCc2c1c1c(NC(=O)CO)cc(Cl)c(Cl)c1n2CC(F)(F)F.
What is the InChIKey of N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide?
The InChIKey is AKYKOILPJQFPRV-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H16Cl2F3N3O3/c1-7-12-10(2-3-23-16(7)28)25(6-17(20,21)22)15-13(12)9(24-11(27)5-26)4-8(18)14(15)19/h4,7,26H,2-3,5-6H2,1H3,(H,23,28)(H,24,27)/t7-/m0/s1.
What are the key properties of N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide?
N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide has a molecular weight of 438.23 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7,8-dichloro-1-methyl-2-oxo-6-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydroazepino[4,5-b]indol-10-yl]-2-hydroxyacetamide is sourced from PubChem (CID 171774824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).