5-pentyl-6H-benzo[b][1,4]benzoxazepine

C18H21NO — CID 67833810

IUPAC5-pentyl-6H-benzo[b][1,4]benzoxazepine
SMILESCCCCCN1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C18H21NO/c1-2-3-8-13-19-14-15-9-4-6-11-17(15)20-18-12-7-5-10-16(18)19/h4-7,9-12H,2-3,8,13-14H2,1H3
InChIKeyIDZDBLFJWHVCGH-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.99
Rot. Bonds4

About 5-pentyl-6H-benzo[b][1,4]benzoxazepine

5-pentyl-6H-benzo[b][1,4]benzoxazepine (PubChem CID 67833810) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 5-pentyl-6H-benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name5-pentyl-6H-benzo[b][1,4]benzoxazepine
PubChem CID67833810
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name5-pentyl-6H-benzo[b][1,4]benzoxazepine
SMILESCCCCCN1Cc2ccccc2Oc2ccccc21
InChIInChI=1S/C18H21NO/c1-2-3-8-13-19-14-15-9-4-6-11-17(15)20-18-12-7-5-10-16(18)19/h4-7,9-12H,2-3,8,13-14H2,1H3
InChIKeyIDZDBLFJWHVCGH-UHFFFAOYSA-N
XLogP4.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-butyl-2H-benzo[cd]indole
CID 154019037
2-nonyl-3H-isoindol-1-one
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1-heptyl-3,4-dihydro-2H-quinoline
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2-octadecyl-3H-isoindol-1-imine
CID 118268270
4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one
CID 150103020
1-methyl-3-nonyl-2H-benzimidazole
CID 138678028
1-butyl-2,3-dihydroindole
CID 4167209
(4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone
CID 15224904
3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid
CID 19777987

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-6H-benzo[b][1,4]benzoxazepine?
The IUPAC name of 5-pentyl-6H-benzo[b][1,4]benzoxazepine (CID 67833810) is 5-pentyl-6H-benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 5-pentyl-6H-benzo[b][1,4]benzoxazepine?
The canonical SMILES for 5-pentyl-6H-benzo[b][1,4]benzoxazepine is CCCCCN1Cc2ccccc2Oc2ccccc21.
What is the InChIKey of 5-pentyl-6H-benzo[b][1,4]benzoxazepine?
The InChIKey is IDZDBLFJWHVCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-2-3-8-13-19-14-15-9-4-6-11-17(15)20-18-12-7-5-10-16(18)19/h4-7,9-12H,2-3,8,13-14H2,1H3.
What are the key properties of 5-pentyl-6H-benzo[b][1,4]benzoxazepine?
5-pentyl-6H-benzo[b][1,4]benzoxazepine has a molecular weight of 267.37 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-6H-benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 67833810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).