3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene

C19H11NO — CID 14690181

IUPAC3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2ncc2c3ccccc3oc21
InChIInChI=1S/C19H11NO/c1-2-6-13-12(5-1)9-10-15-18(13)20-11-16-14-7-3-4-8-17(14)21-19(15)16/h1-11H
InChIKeySXIVHWKBRDBPDE-UHFFFAOYSA-N
MW269.30 g/mol
LogP5.29
Rot. Bonds

About 3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene

3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene (PubChem CID 14690181) has the molecular formula C19H11NO and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene
PubChem CID14690181
Molecular FormulaC19H11NO
Molecular Weight269.30 g/mol
Exact Mass269.08
IUPAC Name3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2ncc2c3ccccc3oc21
InChIInChI=1S/C19H11NO/c1-2-6-13-12(5-1)9-10-15-18(13)20-11-16-14-7-3-4-8-17(14)21-19(15)16/h1-11H
InChIKeySXIVHWKBRDBPDE-UHFFFAOYSA-N
XLogP5.29
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.30
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 118506396

Frequently Asked Questions

What is the IUPAC name of 3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene?
The IUPAC name of 3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene (CID 14690181) is 3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene.
What is the SMILES notation for 3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene?
The canonical SMILES for 3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene is c1ccc2c(c1)ccc1c2ncc2c3ccccc3oc21.
What is the InChIKey of 3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene?
The InChIKey is SXIVHWKBRDBPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO/c1-2-6-13-12(5-1)9-10-15-18(13)20-11-16-14-7-3-4-8-17(14)21-19(15)16/h1-11H.
What are the key properties of 3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene?
3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene has a molecular weight of 269.30 g/mol, XLogP of 5.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1,4,6,8,10,12,14,16,18,20-decaene is sourced from PubChem (CID 14690181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).