2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine

C22H22FN5O2 — CID 136612903

IUPAC2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine
SMILESCOc1c(N)ccc2[nH]c(-c3nc4n(n3)CCCOC4c3ccc(F)cc3C)cc12
InChIInChI=1S/C22H22FN5O2/c1-12-10-13(23)4-5-14(12)20-22-26-21(27-28(22)8-3-9-30-20)18-11-15-17(25-18)7-6-16(24)19(15)29-2/h4-7,10-11,20,25H,3,8-9,24H2,1-2H3
InChIKeyVECBPAKELQPHIH-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.97
Rot. Bonds3

About 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine

2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine (PubChem CID 136612903) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine.

Molecular Properties

Compound Name2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine
PubChem CID136612903
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine
SMILESCOc1c(N)ccc2[nH]c(-c3nc4n(n3)CCCOC4c3ccc(F)cc3C)cc12
InChIInChI=1S/C22H22FN5O2/c1-12-10-13(23)4-5-14(12)20-22-26-21(27-28(22)8-3-9-30-20)18-11-15-17(25-18)7-6-16(24)19(15)29-2/h4-7,10-11,20,25H,3,8-9,24H2,1-2H3
InChIKeyVECBPAKELQPHIH-UHFFFAOYSA-N
XLogP3.97
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine 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 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine?
The IUPAC name of 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine (CID 136612903) is 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine.
What is the SMILES notation for 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine?
The canonical SMILES for 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine is COc1c(N)ccc2[nH]c(-c3nc4n(n3)CCCOC4c3ccc(F)cc3C)cc12.
What is the InChIKey of 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine?
The InChIKey is VECBPAKELQPHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-12-10-13(23)4-5-14(12)20-22-26-21(27-28(22)8-3-9-30-20)18-11-15-17(25-18)7-6-16(24)19(15)29-2/h4-7,10-11,20,25H,3,8-9,24H2,1-2H3.
What are the key properties of 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine?
2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine has a molecular weight of 407.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-fluoro-2-methylphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepin-2-yl]-4-methoxy-1H-indol-5-amine is sourced from PubChem (CID 136612903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).