3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine

C17H18N4O — CID 86711007

IUPAC3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine
SMILESCN1CCOc2ccc(-c3n[nH]c4ccc(N)cc34)cc2C1
InChIInChI=1S/C17H18N4O/c1-21-6-7-22-16-5-2-11(8-12(16)10-21)17-14-9-13(18)3-4-15(14)19-20-17/h2-5,8-9H,6-7,10,18H2,1H3,(H,19,20)
InChIKeyPLFXHUUPDNSVMQ-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.64
Rot. Bonds1

About 3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine

3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine (PubChem CID 86711007) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine.

Molecular Properties

Compound Name3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine
PubChem CID86711007
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine
SMILESCN1CCOc2ccc(-c3n[nH]c4ccc(N)cc34)cc2C1
InChIInChI=1S/C17H18N4O/c1-21-6-7-22-16-5-2-11(8-12(16)10-21)17-14-9-13(18)3-4-15(14)19-20-17/h2-5,8-9H,6-7,10,18H2,1H3,(H,19,20)
InChIKeyPLFXHUUPDNSVMQ-UHFFFAOYSA-N
XLogP2.64
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine?
The IUPAC name of 3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine (CID 86711007) is 3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine.
What is the SMILES notation for 3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine?
The canonical SMILES for 3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine is CN1CCOc2ccc(-c3n[nH]c4ccc(N)cc34)cc2C1.
What is the InChIKey of 3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine?
The InChIKey is PLFXHUUPDNSVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-21-6-7-22-16-5-2-11(8-12(16)10-21)17-14-9-13(18)3-4-15(14)19-20-17/h2-5,8-9H,6-7,10,18H2,1H3,(H,19,20).
What are the key properties of 3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine?
3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine has a molecular weight of 294.36 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-1H-indazol-5-amine is sourced from PubChem (CID 86711007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).