18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene

C21H17N — CID 144963652

IUPAC18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene
SMILESCC1C=Cc2c(ccc3[nH]c4ccc5ccccc5c4c23)C1
InChIInChI=1S/C21H17N/c1-13-6-9-17-15(12-13)8-11-19-21(17)20-16-5-3-2-4-14(16)7-10-18(20)22-19/h2-11,13,22H,12H2,1H3
InChIKeyATVCIGYTOWAEBQ-UHFFFAOYSA-N
MW283.37 g/mol
LogP5.68
Rot. Bonds

About 18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene

18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene (PubChem CID 144963652) has the molecular formula C21H17N and a molecular weight of 283.37 g/mol. Its IUPAC name is 18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene.

Molecular Properties

Compound Name18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene
PubChem CID144963652
Molecular FormulaC21H17N
Molecular Weight283.37 g/mol
Exact Mass283.14
IUPAC Name18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene
SMILESCC1C=Cc2c(ccc3[nH]c4ccc5ccccc5c4c23)C1
InChIInChI=1S/C21H17N/c1-13-6-9-17-15(12-13)8-11-19-21(17)20-16-5-3-2-4-14(16)7-10-18(20)22-19/h2-11,13,22H,12H2,1H3
InChIKeyATVCIGYTOWAEBQ-UHFFFAOYSA-N
XLogP5.68
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.37
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene?
The IUPAC name of 18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene (CID 144963652) is 18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene.
What is the SMILES notation for 18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene?
The canonical SMILES for 18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene is CC1C=Cc2c(ccc3[nH]c4ccc5ccccc5c4c23)C1.
What is the InChIKey of 18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene?
The InChIKey is ATVCIGYTOWAEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N/c1-13-6-9-17-15(12-13)8-11-19-21(17)20-16-5-3-2-4-14(16)7-10-18(20)22-19/h2-11,13,22H,12H2,1H3.
What are the key properties of 18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene?
18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene has a molecular weight of 283.37 g/mol, XLogP of 5.68, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene is sourced from PubChem (CID 144963652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).