(1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione

C15H19NO3 — CID 10999830

IUPAC(1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione
SMILESO=C1CC2=C(CCN3C(=O)C[C@@H]4CCCC[C@@]243)CO1
InChIInChI=1S/C15H19NO3/c17-13-7-11-3-1-2-5-15(11)12-8-14(18)19-9-10(12)4-6-16(13)15/h11H,1-9H2/t11-,15-/m0/s1
InChIKeyWKHSVVWHFZAZQN-NHYWBVRUSA-N
MW261.32 g/mol
LogP1.79
Rot. Bonds

About (1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione

(1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione (PubChem CID 10999830) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione.

Molecular Properties

Compound Name(1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione
PubChem CID10999830
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione
SMILESO=C1CC2=C(CCN3C(=O)C[C@@H]4CCCC[C@@]243)CO1
InChIInChI=1S/C15H19NO3/c17-13-7-11-3-1-2-5-15(11)12-8-14(18)19-9-10(12)4-6-16(13)15/h11H,1-9H2/t11-,15-/m0/s1
InChIKeyWKHSVVWHFZAZQN-NHYWBVRUSA-N
XLogP1.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione
CID 10377295
(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 10957069
1,2,3,4,7,7a,8,9,10,11-decahydropyrido[2,1-i]indol-6-one
CID 85106790
(1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione
CID 11777432
(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride
CID 138397835
(7aR,10aS)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione
CID 45276018
(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 11748617
(11aS)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-5-one
CID 135038985
(3aS,7aS)-1-methyl-2-oxo-3,3a,4,5,6,7-hexahydroindole-7a-carbonitrile
CID 10954089
7a-amino-1-(methylaminooxy)-3,3a,4,5,6,7-hexahydroindol-2-one
CID 166456003
3-cyclohexyl-3-azaspiro[5.5]undecane-2,4-dione
CID 125489474
1-cyclohexyl-2-oxocyclohexane-1-carboxylic acid
CID 103574854

Frequently Asked Questions

What is the IUPAC name of (1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione?
The IUPAC name of (1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione (CID 10999830) is (1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione.
What is the SMILES notation for (1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione?
The canonical SMILES for (1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione is O=C1CC2=C(CCN3C(=O)C[C@@H]4CCCC[C@@]243)CO1.
What is the InChIKey of (1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione?
The InChIKey is WKHSVVWHFZAZQN-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H19NO3/c17-13-7-11-3-1-2-5-15(11)12-8-14(18)19-9-10(12)4-6-16(13)15/h11H,1-9H2/t11-,15-/m0/s1.
What are the key properties of (1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione?
(1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione has a molecular weight of 261.32 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione is sourced from PubChem (CID 10999830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).