8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene

C20H22ClNO2 — CID 142848457

IUPAC8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene
SMILESClc1ccc2c(c1)C1OC1CCCN(Cc1ccccc1)CCO2
InChIInChI=1S/C20H22ClNO2/c21-16-8-9-18-17(13-16)20-19(24-20)7-4-10-22(11-12-23-18)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,19-20H,4,7,10-12,14H2
InChIKeyDSBLRVIAULNHEN-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.45
Rot. Bonds2

About 8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene

8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene (PubChem CID 142848457) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene.

Molecular Properties

Compound Name8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene
PubChem CID142848457
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene
SMILESClc1ccc2c(c1)C1OC1CCCN(Cc1ccccc1)CCO2
InChIInChI=1S/C20H22ClNO2/c21-16-8-9-18-17(13-16)20-19(24-20)7-4-10-22(11-12-23-18)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,19-20H,4,7,10-12,14H2
InChIKeyDSBLRVIAULNHEN-UHFFFAOYSA-N
XLogP4.45
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
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CID 70374571
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CID 118997215
1-benzyl-3-methylpiperidine
CID 2794856
CID 59694689
CID 59694689
N-(1-benzylpiperidin-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene?
The IUPAC name of 8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene (CID 142848457) is 8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene.
What is the SMILES notation for 8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene?
The canonical SMILES for 8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene is Clc1ccc2c(c1)C1OC1CCCN(Cc1ccccc1)CCO2.
What is the InChIKey of 8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene?
The InChIKey is DSBLRVIAULNHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c21-16-8-9-18-17(13-16)20-19(24-20)7-4-10-22(11-12-23-18)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,19-20H,4,7,10-12,14H2.
What are the key properties of 8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene?
8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene has a molecular weight of 343.85 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-15-chloro-3,11-dioxa-8-azatricyclo[10.4.0.02,4]hexadeca-1(12),13,15-triene is sourced from PubChem (CID 142848457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).