4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene

C20H13NO — CID 177109326

IUPAC4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene
SMILESCc1cc2c3cc4ccccc4cc3c3ncccc3c2o1
InChIInChI=1S/C20H13NO/c1-12-9-18-16-10-13-5-2-3-6-14(13)11-17(16)19-15(20(18)22-12)7-4-8-21-19/h2-11H,1H3
InChIKeyULTWWPMDWUDFQI-UHFFFAOYSA-N
MW283.33 g/mol
LogP5.60
Rot. Bonds

About 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene

4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene (PubChem CID 177109326) has the molecular formula C20H13NO and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene
PubChem CID177109326
Molecular FormulaC20H13NO
Molecular Weight283.33 g/mol
Exact Mass283.10
IUPAC Name4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene
SMILESCc1cc2c3cc4ccccc4cc3c3ncccc3c2o1
InChIInChI=1S/C20H13NO/c1-12-9-18-16-10-13-5-2-3-6-14(13)11-17(16)19-15(20(18)22-12)7-4-8-21-19/h2-11H,1H3
InChIKeyULTWWPMDWUDFQI-UHFFFAOYSA-N
XLogP5.60
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.33
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene with MolForge

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Related Compounds

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CID 139436457
3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene-10,11-dicarbonitrile
CID 139436354
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene?
The IUPAC name of 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene (CID 177109326) is 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene.
What is the SMILES notation for 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene?
The canonical SMILES for 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene is Cc1cc2c3cc4ccccc4cc3c3ncccc3c2o1.
What is the InChIKey of 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene?
The InChIKey is ULTWWPMDWUDFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO/c1-12-9-18-16-10-13-5-2-3-6-14(13)11-17(16)19-15(20(18)22-12)7-4-8-21-19/h2-11H,1H3.
What are the key properties of 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene?
4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene has a molecular weight of 283.33 g/mol, XLogP of 5.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxa-11-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),2(6),3,7(12),8,10,13,15,17,19-decaene is sourced from PubChem (CID 177109326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).