(9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one

C15H22N2O — CID 127039206

IUPAC(9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one
SMILESO=C1CCCC2=C3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11,15H,1-10H2/t11-,15-/m0/s1
InChIKeyCDDHEMJXKBELBO-NHYWBVRUSA-N
MW246.35 g/mol
LogP2.14
Rot. Bonds

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

(9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one (PubChem CID 127039206) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one.

Molecular Properties

Compound Name(9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one
PubChem CID127039206
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one
SMILESO=C1CCCC2=C3CCCN4CCC[C@@H](CN12)[C@@H]34
InChIInChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11,15H,1-10H2/t11-,15-/m0/s1
InChIKeyCDDHEMJXKBELBO-NHYWBVRUSA-N
XLogP2.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one?
The IUPAC name of (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one (CID 127039206) is (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one.
What is the SMILES notation for (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one?
The canonical SMILES for (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one is O=C1CCCC2=C3CCCN4CCC[C@@H](CN12)[C@@H]34.
What is the InChIKey of (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one?
The InChIKey is CDDHEMJXKBELBO-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11,15H,1-10H2/t11-,15-/m0/s1.
What are the key properties of (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one?
(9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one has a molecular weight of 246.35 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-1-en-6-one is sourced from PubChem (CID 127039206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).