(1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one

C16H21NO2 — CID 141458356

IUPAC(1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one
SMILESO=C1CCC[C@H]2[C@H]3CC4=C(C=CCC4)[C@@]12CCN3O
InChIInChI=1S/C16H21NO2/c18-15-7-3-6-13-14-10-11-4-1-2-5-12(11)16(13,15)8-9-17(14)19/h2,5,13-14,19H,1,3-4,6-10H2/t13-,14+,16+/m0/s1
InChIKeyYBMVQIANXODPIX-SQWLQELKSA-N
MW259.35 g/mol
LogP2.86
Rot. Bonds

About (1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one

(1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one (PubChem CID 141458356) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one.

Molecular Properties

Compound Name(1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one
PubChem CID141458356
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one
SMILESO=C1CCC[C@H]2[C@H]3CC4=C(C=CCC4)[C@@]12CCN3O
InChIInChI=1S/C16H21NO2/c18-15-7-3-6-13-14-10-11-4-1-2-5-12(11)16(13,15)8-9-17(14)19/h2,5,13-14,19H,1,3-4,6-10H2/t13-,14+,16+/m0/s1
InChIKeyYBMVQIANXODPIX-SQWLQELKSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one?
The IUPAC name of (1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one (CID 141458356) is (1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one.
What is the SMILES notation for (1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one?
The canonical SMILES for (1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one is O=C1CCC[C@H]2[C@H]3CC4=C(C=CCC4)[C@@]12CCN3O.
What is the InChIKey of (1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one?
The InChIKey is YBMVQIANXODPIX-SQWLQELKSA-N. The full InChI is InChI=1S/C16H21NO2/c18-15-7-3-6-13-14-10-11-4-1-2-5-12(11)16(13,15)8-9-17(14)19/h2,5,13-14,19H,1,3-4,6-10H2/t13-,14+,16+/m0/s1.
What are the key properties of (1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one?
(1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one has a molecular weight of 259.35 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3-dien-14-one is sourced from PubChem (CID 141458356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).