8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

C21H21NO — CID 51360683

IUPAC8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCOc1cccc(-c2cc3c(c4c2ccn4C)C2CCC3C2)c1
InChIInChI=1S/C21H21NO/c1-22-9-8-17-18(13-4-3-5-16(11-13)23-2)12-19-14-6-7-15(10-14)20(19)21(17)22/h3-5,8-9,11-12,14-15H,6-7,10H2,1-2H3
InChIKeySKNNWHUBOKQFRF-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.22
Rot. Bonds2

About 8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (PubChem CID 51360683) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.

Molecular Properties

Compound Name8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
PubChem CID51360683
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCOc1cccc(-c2cc3c(c4c2ccn4C)C2CCC3C2)c1
InChIInChI=1S/C21H21NO/c1-22-9-8-17-18(13-4-3-5-16(11-13)23-2)12-19-14-6-7-15(10-14)20(19)21(17)22/h3-5,8-9,11-12,14-15H,6-7,10H2,1-2H3
InChIKeySKNNWHUBOKQFRF-UHFFFAOYSA-N
XLogP5.22
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The IUPAC name of 8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (CID 51360683) is 8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.
What is the SMILES notation for 8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The canonical SMILES for 8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is COc1cccc(-c2cc3c(c4c2ccn4C)C2CCC3C2)c1.
What is the InChIKey of 8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The InChIKey is SKNNWHUBOKQFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-22-9-8-17-18(13-4-3-5-16(11-13)23-2)12-19-14-6-7-15(10-14)20(19)21(17)22/h3-5,8-9,11-12,14-15H,6-7,10H2,1-2H3.
What are the key properties of 8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene has a molecular weight of 303.41 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is sourced from PubChem (CID 51360683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).