5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C22H21F4N3O4 — CID 175880830

IUPAC5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2c(C(N)=O)cc(F)c(-c3cccc4c3OCCCN4)c2c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20FN3O2.C2HF3O2/c1-10-11(2)24-18-13(20(22)25)9-14(21)17(16(10)18)12-5-3-6-15-19(12)26-8-4-7-23-15;3-2(4,5)1(6)7/h3,5-6,9,23-24H,4,7-8H2,1-2H3,(H2,22,25);(H,6,7)
InChIKeyIIRRFLIZQLQRTG-UHFFFAOYSA-N
MW467.42 g/mol
LogP4.52
Rot. Bonds2

About 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175880830) has the molecular formula C22H21F4N3O4 and a molecular weight of 467.42 g/mol. Its IUPAC name is 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175880830
Molecular FormulaC22H21F4N3O4
Molecular Weight467.42 g/mol
Exact Mass467.15
IUPAC Name5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1[nH]c2c(C(N)=O)cc(F)c(-c3cccc4c3OCCCN4)c2c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20FN3O2.C2HF3O2/c1-10-11(2)24-18-13(20(22)25)9-14(21)17(16(10)18)12-5-3-6-15-19(12)26-8-4-7-23-15;3-2(4,5)1(6)7/h3,5-6,9,23-24H,4,7-8H2,1-2H3,(H2,22,25);(H,6,7)
InChIKeyIIRRFLIZQLQRTG-UHFFFAOYSA-N
XLogP4.52
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 175880830) is 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is Cc1[nH]c2c(C(N)=O)cc(F)c(-c3cccc4c3OCCCN4)c2c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IIRRFLIZQLQRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2.C2HF3O2/c1-10-11(2)24-18-13(20(22)25)9-14(21)17(16(10)18)12-5-3-6-15-19(12)26-8-4-7-23-15;3-2(4,5)1(6)7/h3,5-6,9,23-24H,4,7-8H2,1-2H3,(H2,22,25);(H,6,7).
What are the key properties of 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?
5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.42 g/mol, XLogP of 4.52, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3-dimethyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-9-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175880830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).