(1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one

C15H22N2O2 — CID 5318250

IUPAC(1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
SMILESO=C1C=C[C@@H](O)[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34
InChIInChI=1S/C15H22N2O2/c18-12-5-6-13(19)17-9-10-3-1-7-16-8-2-4-11(14(10)16)15(12)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11+,12-,14+,15+/m1/s1
InChIKeyRAGVUCIHXGJGEQ-MIBAYGRRSA-N
MW262.35 g/mol
LogP0.62
Rot. Bonds

About (1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one

(1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one (PubChem CID 5318250) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one.

Molecular Properties

Compound Name(1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
PubChem CID5318250
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
SMILESO=C1C=C[C@@H](O)[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34
InChIInChI=1S/C15H22N2O2/c18-12-5-6-13(19)17-9-10-3-1-7-16-8-2-4-11(14(10)16)15(12)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11+,12-,14+,15+/m1/s1
InChIKeyRAGVUCIHXGJGEQ-MIBAYGRRSA-N
XLogP0.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one?
The IUPAC name of (1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one (CID 5318250) is (1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one.
What is the SMILES notation for (1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one?
The canonical SMILES for (1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one is O=C1C=C[C@@H](O)[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34.
What is the InChIKey of (1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one?
The InChIKey is RAGVUCIHXGJGEQ-MIBAYGRRSA-N. The full InChI is InChI=1S/C15H22N2O2/c18-12-5-6-13(19)17-9-10-3-1-7-16-8-2-4-11(14(10)16)15(12)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11+,12-,14+,15+/m1/s1.
What are the key properties of (1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one?
(1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one has a molecular weight of 262.35 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one is sourced from PubChem (CID 5318250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).