6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine

C18H18ClNO2 — CID 10519453

IUPAC6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2CCCCCl
InChIInChI=1S/C18H18ClNO2/c1-21-13-9-10-14-15(6-4-5-11-19)20-16-7-2-3-8-17(16)22-18(14)12-13/h2-3,7-10,12H,4-6,11H2,1H3
InChIKeyRHEYALDTLYULRE-UHFFFAOYSA-N
MW315.80 g/mol
LogP5.33
Rot. Bonds5

About 6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine

6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine (PubChem CID 10519453) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine
PubChem CID10519453
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine
SMILESCOc1ccc2c(c1)Oc1ccccc1N=C2CCCCCl
InChIInChI=1S/C18H18ClNO2/c1-21-13-9-10-14-15(6-4-5-11-19)20-16-7-2-3-8-17(16)22-18(14)12-13/h2-3,7-10,12H,4-6,11H2,1H3
InChIKeyRHEYALDTLYULRE-UHFFFAOYSA-N
XLogP5.33
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.80
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine (CID 10519453) is 6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine is COc1ccc2c(c1)Oc1ccccc1N=C2CCCCCl.
What is the InChIKey of 6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine?
The InChIKey is RHEYALDTLYULRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-21-13-9-10-14-15(6-4-5-11-19)20-16-7-2-3-8-17(16)22-18(14)12-13/h2-3,7-10,12H,4-6,11H2,1H3.
What are the key properties of 6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine?
6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine has a molecular weight of 315.80 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobutyl)-9-methoxybenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 10519453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).