9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene

C28H21NO3 — CID 139216860

IUPAC9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
SMILESc1ccc2cc3c(ccc4nc(Cc5ccc6c(c5)OCO6)c5c(c43)CCOC5)cc2c1
InChIInChI=1S/C28H21NO3/c1-2-4-19-14-22-20(13-18(19)3-1)6-7-24-28(22)21-9-10-30-15-23(21)25(29-24)11-17-5-8-26-27(12-17)32-16-31-26/h1-8,12-14H,9-11,15-16H2
InChIKeyFRGSFDBYKCVEMM-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.93
Rot. Bonds2

About 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene

9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene (PubChem CID 139216860) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
PubChem CID139216860
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene
SMILESc1ccc2cc3c(ccc4nc(Cc5ccc6c(c5)OCO6)c5c(c43)CCOC5)cc2c1
InChIInChI=1S/C28H21NO3/c1-2-4-19-14-22-20(13-18(19)3-1)6-7-24-28(22)21-9-10-30-15-23(21)25(29-24)11-17-5-8-26-27(12-17)32-16-31-26/h1-8,12-14H,9-11,15-16H2
InChIKeyFRGSFDBYKCVEMM-UHFFFAOYSA-N
XLogP5.93
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene with MolForge

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Related Compounds

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4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine
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CID 86077029
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CID 110705057
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]naphthalene-2-carboxamide
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CID 41179053
N-(1,3-benzodioxol-5-ylmethyl)-2-benzo[e][1]benzofuran-1-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
The IUPAC name of 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene (CID 139216860) is 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene.
What is the SMILES notation for 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
The canonical SMILES for 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene is c1ccc2cc3c(ccc4nc(Cc5ccc6c(c5)OCO6)c5c(c43)CCOC5)cc2c1.
What is the InChIKey of 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
The InChIKey is FRGSFDBYKCVEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3/c1-2-4-19-14-22-20(13-18(19)3-1)6-7-24-28(22)21-9-10-30-15-23(21)25(29-24)11-17-5-8-26-27(12-17)32-16-31-26/h1-8,12-14H,9-11,15-16H2.
What are the key properties of 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene?
9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene has a molecular weight of 419.48 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-ylmethyl)-6-oxa-10-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3(8),9,12,14,16,18,20-nonaene is sourced from PubChem (CID 139216860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).