4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine

C17H19NO2 — CID 145003230

IUPAC4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCON1Cc2ccccc2OC(c2ccc(C)cc2)C1
InChIInChI=1S/C17H19NO2/c1-13-7-9-14(10-8-13)17-12-18(19-2)11-15-5-3-4-6-16(15)20-17/h3-10,17H,11-12H2,1-2H3
InChIKeyNOQMLLOCZAIUQN-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.49
Rot. Bonds2

About 4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 145003230) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID145003230
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCON1Cc2ccccc2OC(c2ccc(C)cc2)C1
InChIInChI=1S/C17H19NO2/c1-13-7-9-14(10-8-13)17-12-18(19-2)11-15-5-3-4-6-16(15)20-17/h3-10,17H,11-12H2,1-2H3
InChIKeyNOQMLLOCZAIUQN-UHFFFAOYSA-N
XLogP3.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 145003230) is 4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is CON1Cc2ccccc2OC(c2ccc(C)cc2)C1.
What is the InChIKey of 4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NOQMLLOCZAIUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13-7-9-14(10-8-13)17-12-18(19-2)11-15-5-3-4-6-16(15)20-17/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 269.34 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 145003230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).