10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene

C20H13NO — CID 87525346

IUPAC10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene
SMILESc1ccc2c(c1)Nc1c(ccc3c1ccc1ccccc13)O2
InChIInChI=1S/C20H13NO/c1-2-6-14-13(5-1)9-10-16-15(14)11-12-19-20(16)21-17-7-3-4-8-18(17)22-19/h1-12,21H
InChIKeyYCMJMIVIVJRZPY-UHFFFAOYSA-N
MW283.33 g/mol
LogP5.84
Rot. Bonds

About 10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene

10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene (PubChem CID 87525346) has the molecular formula C20H13NO and a molecular weight of 283.33 g/mol. Its IUPAC name is 10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene.

Molecular Properties

Compound Name10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene
PubChem CID87525346
Molecular FormulaC20H13NO
Molecular Weight283.33 g/mol
Exact Mass283.10
IUPAC Name10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene
SMILESc1ccc2c(c1)Nc1c(ccc3c1ccc1ccccc13)O2
InChIInChI=1S/C20H13NO/c1-2-6-14-13(5-1)9-10-16-15(14)11-12-19-20(16)21-17-7-3-4-8-18(17)22-19/h1-12,21H
InChIKeyYCMJMIVIVJRZPY-UHFFFAOYSA-N
XLogP5.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.33
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene?
The IUPAC name of 10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene (CID 87525346) is 10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene.
What is the SMILES notation for 10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene?
The canonical SMILES for 10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene is c1ccc2c(c1)Nc1c(ccc3c1ccc1ccccc13)O2.
What is the InChIKey of 10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene?
The InChIKey is YCMJMIVIVJRZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO/c1-2-6-14-13(5-1)9-10-16-15(14)11-12-19-20(16)21-17-7-3-4-8-18(17)22-19/h1-12,21H.
What are the key properties of 10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene?
10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene has a molecular weight of 283.33 g/mol, XLogP of 5.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxa-3-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene is sourced from PubChem (CID 87525346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).