8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one

C26H19NO — CID 167125984

IUPAC8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one
SMILESCn1c2ccccc2c2ccccc2c(=O)c2ccccc2c2ccccc21
InChIInChI=1S/C26H19NO/c1-27-24-16-8-6-12-20(24)18-10-2-4-14-22(18)26(28)23-15-5-3-11-19(23)21-13-7-9-17-25(21)27/h2-17H,1H3
InChIKeyAIFHBECETMRCMV-UHFFFAOYSA-N
MW361.44 g/mol
LogP6.12
Rot. Bonds

About 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one

8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one (PubChem CID 167125984) has the molecular formula C26H19NO and a molecular weight of 361.44 g/mol. Its IUPAC name is 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one.

Molecular Properties

Compound Name8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one
PubChem CID167125984
Molecular FormulaC26H19NO
Molecular Weight361.44 g/mol
Exact Mass361.15
IUPAC Name8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one
SMILESCn1c2ccccc2c2ccccc2c(=O)c2ccccc2c2ccccc21
InChIInChI=1S/C26H19NO/c1-27-24-16-8-6-12-20(24)18-10-2-4-14-22(18)26(28)23-15-5-3-11-19(23)21-13-7-9-17-25(21)27/h2-17H,1H3
InChIKeyAIFHBECETMRCMV-UHFFFAOYSA-N
XLogP6.12
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one?
The IUPAC name of 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one (CID 167125984) is 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one.
What is the SMILES notation for 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one?
The canonical SMILES for 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one is Cn1c2ccccc2c2ccccc2c(=O)c2ccccc2c2ccccc21.
What is the InChIKey of 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one?
The InChIKey is AIFHBECETMRCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO/c1-27-24-16-8-6-12-20(24)18-10-2-4-14-22(18)26(28)23-15-5-3-11-19(23)21-13-7-9-17-25(21)27/h2-17H,1H3.
What are the key properties of 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one?
8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one has a molecular weight of 361.44 g/mol, XLogP of 6.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-one is sourced from PubChem (CID 167125984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).