1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine

C17H19FN2O — CID 63193329

IUPAC1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCOc3ccccc3C2)c(F)c1
InChIInChI=1S/C17H19FN2O/c1-19-11-13-6-7-16(15(18)10-13)20-8-9-21-17-5-3-2-4-14(17)12-20/h2-7,10,19H,8-9,11-12H2,1H3
InChIKeySXIYZSCFJYRSBD-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.94
Rot. Bonds3

About 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine

1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine (PubChem CID 63193329) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine
PubChem CID63193329
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCOc3ccccc3C2)c(F)c1
InChIInChI=1S/C17H19FN2O/c1-19-11-13-6-7-16(15(18)10-13)20-8-9-21-17-5-3-2-4-14(17)12-20/h2-7,10,19H,8-9,11-12H2,1H3
InChIKeySXIYZSCFJYRSBD-UHFFFAOYSA-N
XLogP2.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine (CID 63193329) is 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine is CNCc1ccc(N2CCOc3ccccc3C2)c(F)c1.
What is the InChIKey of 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine?
The InChIKey is SXIYZSCFJYRSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-19-11-13-6-7-16(15(18)10-13)20-8-9-21-17-5-3-2-4-14(17)12-20/h2-7,10,19H,8-9,11-12H2,1H3.
What are the key properties of 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine?
1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine has a molecular weight of 286.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 63193329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).