(1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one

C16H15NO — CID 54549872

IUPAC(1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one
SMILESO=C1C=CC[C@H]2[C@H]3Cc4ccccc4[C@@]12CC=N3
InChIInChI=1S/C16H15NO/c18-15-7-3-6-13-14-10-11-4-1-2-5-12(11)16(13,15)8-9-17-14/h1-5,7,9,13-14H,6,8,10H2/t13-,14+,16+/m0/s1
InChIKeyZJDUBQWSLKNPQD-SQWLQELKSA-N
MW237.30 g/mol
LogP2.47
Rot. Bonds

About (1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one

(1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one (PubChem CID 54549872) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is (1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one.

Molecular Properties

Compound Name(1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one
PubChem CID54549872
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name(1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one
SMILESO=C1C=CC[C@H]2[C@H]3Cc4ccccc4[C@@]12CC=N3
InChIInChI=1S/C16H15NO/c18-15-7-3-6-13-14-10-11-4-1-2-5-12(11)16(13,15)8-9-17-14/h1-5,7,9,13-14H,6,8,10H2/t13-,14+,16+/m0/s1
InChIKeyZJDUBQWSLKNPQD-SQWLQELKSA-N
XLogP2.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one?
The IUPAC name of (1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one (CID 54549872) is (1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one.
What is the SMILES notation for (1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one?
The canonical SMILES for (1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one is O=C1C=CC[C@H]2[C@H]3Cc4ccccc4[C@@]12CC=N3.
What is the InChIKey of (1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one?
The InChIKey is ZJDUBQWSLKNPQD-SQWLQELKSA-N. The full InChI is InChI=1S/C16H15NO/c18-15-7-3-6-13-14-10-11-4-1-2-5-12(11)16(13,15)8-9-17-14/h1-5,7,9,13-14H,6,8,10H2/t13-,14+,16+/m0/s1.
What are the key properties of (1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one?
(1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one has a molecular weight of 237.30 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,12,16-pentaen-14-one is sourced from PubChem (CID 54549872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).