(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione

C18H25NO2 — CID 22295820

IUPAC(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@@H]1CCCCCC1=C1CCCCC[C@@H]12
InChIInChI=1S/C18H25NO2/c20-17-15-13-9-5-1-3-7-11(13)12-8-4-2-6-10-14(12)16(15)18(21)19-17/h13-16H,1-10H2,(H,19,20,21)/t13-,14+,15+,16-
InChIKeyDYUCWLRSCVDSAC-SYMSYNOKSA-N
MW287.40 g/mol
LogP3.35
Rot. Bonds

About (1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione

(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione (PubChem CID 22295820) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione
PubChem CID22295820
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione
SMILESO=C1NC(=O)[C@H]2[C@@H]1[C@@H]1CCCCCC1=C1CCCCC[C@@H]12
InChIInChI=1S/C18H25NO2/c20-17-15-13-9-5-1-3-7-11(13)12-8-4-2-6-10-14(12)16(15)18(21)19-17/h13-16H,1-10H2,(H,19,20,21)/t13-,14+,15+,16-
InChIKeyDYUCWLRSCVDSAC-SYMSYNOKSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione (CID 22295820) is (1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione is O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1CCCCCC1=C1CCCCC[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione?
The InChIKey is DYUCWLRSCVDSAC-SYMSYNOKSA-N. The full InChI is InChI=1S/C18H25NO2/c20-17-15-13-9-5-1-3-7-11(13)12-8-4-2-6-10-14(12)16(15)18(21)19-17/h13-16H,1-10H2,(H,19,20,21)/t13-,14+,15+,16-.
What are the key properties of (1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione?
(1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione has a molecular weight of 287.40 g/mol, XLogP of 3.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-azatetracyclo[12.5.0.02,6.07,13]nonadec-13-ene-3,5-dione is sourced from PubChem (CID 22295820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).