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

C15H22N2O — CID 3041752

IUPAC(1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one
SMILESO=C1CC=C[C@@H]2[C@H]3CCCN4CCC[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/h1,6,11-13,15H,2-5,7-10H2/t11-,12+,13+,15-/m0/s1
InChIKeyWUVYENIUARJBNM-JLNYLFASSA-N
MW246.35 g/mol
LogP1.65
Rot. Bonds

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

(1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one (PubChem CID 3041752) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one.

Molecular Properties

Compound Name(1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one
PubChem CID3041752
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one
SMILESO=C1CC=C[C@@H]2[C@H]3CCCN4CCC[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/h1,6,11-13,15H,2-5,7-10H2/t11-,12+,13+,15-/m0/s1
InChIKeyWUVYENIUARJBNM-JLNYLFASSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one?
The IUPAC name of (1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one (CID 3041752) is (1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one.
What is the SMILES notation for (1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one?
The canonical SMILES for (1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one is O=C1CC=C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34.
What is the InChIKey of (1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one?
The InChIKey is WUVYENIUARJBNM-JLNYLFASSA-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/h1,6,11-13,15H,2-5,7-10H2/t11-,12+,13+,15-/m0/s1.
What are the key properties of (1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one?
(1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one has a molecular weight of 246.35 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9S,17S)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-3-en-6-one is sourced from PubChem (CID 3041752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).