(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

C17H17Cl2F2N3O3 — CID 171774949

IUPAC(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
SMILESC[C@H](O)C(=O)Nc1cc(Cl)c(Cl)c2c1c1c(n2C(F)F)CCNC(=O)[C@H]1C
InChIInChI=1S/C17H17Cl2F2N3O3/c1-6-11-10(3-4-22-15(6)26)24(17(20)21)14-12(11)9(5-8(18)13(14)19)23-16(27)7(2)25/h5-7,17,25H,3-4H2,1-2H3,(H,22,26)(H,23,27)/t6-,7-/m0/s1
InChIKeyIIFHJZWHTPGUHD-BQBZGAKWSA-N
MW420.24 g/mol
LogP3.44
Rot. Bonds3

About (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

(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 (PubChem CID 171774949) has the molecular formula C17H17Cl2F2N3O3 and a molecular weight of 420.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171774949
Molecular FormulaC17H17Cl2F2N3O3
Molecular Weight420.24 g/mol
Exact Mass419.06
IUPAC Name(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
SMILESC[C@H](O)C(=O)Nc1cc(Cl)c(Cl)c2c1c1c(n2C(F)F)CCNC(=O)[C@H]1C
InChIInChI=1S/C17H17Cl2F2N3O3/c1-6-11-10(3-4-22-15(6)26)24(17(20)21)14-12(11)9(5-8(18)13(14)19)23-16(27)7(2)25/h5-7,17,25H,3-4H2,1-2H3,(H,22,26)(H,23,27)/t6-,7-/m0/s1
InChIKeyIIFHJZWHTPGUHD-BQBZGAKWSA-N
XLogP3.44
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 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
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
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-[(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O)C(=O)Nc1cc(Cl)c(Cl)c2c1c1c(n2C(F)F)CCNC(=O)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is IIFHJZWHTPGUHD-BQBZGAKWSA-N. The full InChI is InChI=1S/C17H17Cl2F2N3O3/c1-6-11-10(3-4-22-15(6)26)24(17(20)21)14-12(11)9(5-8(18)13(14)19)23-16(27)7(2)25/h5-7,17,25H,3-4H2,1-2H3,(H,22,26)(H,23,27)/t6-,7-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171774949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).