1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one

C18H17NO — CID 102593110

IUPAC1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
SMILESO=C1c2ccccc2CCC2c3ccccc3CCN12
InChIInChI=1S/C18H17NO/c20-18-16-8-4-2-5-13(16)9-10-17-15-7-3-1-6-14(15)11-12-19(17)18/h1-8,17H,9-12H2
InChIKeyYHNPXLSLJWEXGR-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.37
Rot. Bonds

About 1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one

1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one (PubChem CID 102593110) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one.

Molecular Properties

Compound Name1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
PubChem CID102593110
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
SMILESO=C1c2ccccc2CCC2c3ccccc3CCN12
InChIInChI=1S/C18H17NO/c20-18-16-8-4-2-5-13(16)9-10-17-15-7-3-1-6-14(15)11-12-19(17)18/h1-8,17H,9-12H2
InChIKeyYHNPXLSLJWEXGR-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one?
The IUPAC name of 1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one (CID 102593110) is 1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one.
What is the SMILES notation for 1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one?
The canonical SMILES for 1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one is O=C1c2ccccc2CCC2c3ccccc3CCN12.
What is the InChIKey of 1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one?
The InChIKey is YHNPXLSLJWEXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c20-18-16-8-4-2-5-13(16)9-10-17-15-7-3-1-6-14(15)11-12-19(17)18/h1-8,17H,9-12H2.
What are the key properties of 1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one?
1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one has a molecular weight of 263.34 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one is sourced from PubChem (CID 102593110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).