(1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione

C15H19NO3 — CID 11777432

IUPAC(1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione
SMILESO=C1C[C@@H]2C(=CO1)CCN1C(=O)C[C@@H]3CCCC[C@]321
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/h9,11-12H,1-8H2/t11-,12+,15-/m0/s1
InChIKeyVUBTWONWUXHCGV-ZOWXZIJZSA-N
MW261.32 g/mol
LogP2.00
Rot. Bonds

About (1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione

(1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione (PubChem CID 11777432) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione.

Molecular Properties

Compound Name(1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione
PubChem CID11777432
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione
SMILESO=C1C[C@@H]2C(=CO1)CCN1C(=O)C[C@@H]3CCCC[C@]321
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/h9,11-12H,1-8H2/t11-,12+,15-/m0/s1
InChIKeyVUBTWONWUXHCGV-ZOWXZIJZSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
1,2,3,4,7,7a,8,9,10,11-decahydropyrido[2,1-i]indol-6-one
CID 85106790
(1S,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-2(7)-ene-4,11-dione
CID 10999830
(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
(7aR,10aS)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione
CID 45276018
(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
1-phenyl-1-azaspiro[4.5]decan-4-one;hydrochloride
CID 70273507
7a-amino-1-(methylaminooxy)-3,3a,4,5,6,7-hexahydroindol-2-one
CID 166456003
(4S,5R)-5-bromo-1-oxaspiro[3.5]nonan-2-one
CID 23250591
(1S,9S)-9-hydroxy-5-azatricyclo[6.3.1.01,5]dodecan-6-one
CID 146162040
(7aR,10aS)-3-(benzenesulfonyl)-1,3,4,7,7a,8,9,10-octahydrocyclopenta[i]indolizine-2,6-dione
CID 45276017

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione?
The IUPAC name of (1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione (CID 11777432) is (1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione.
What is the SMILES notation for (1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione?
The canonical SMILES for (1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione is O=C1C[C@@H]2C(=CO1)CCN1C(=O)C[C@@H]3CCCC[C@]321.
What is the InChIKey of (1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione?
The InChIKey is VUBTWONWUXHCGV-ZOWXZIJZSA-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/h9,11-12H,1-8H2/t11-,12+,15-/m0/s1.
What are the key properties of (1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione?
(1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione has a molecular weight of 261.32 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S)-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadec-6-ene-4,11-dione is sourced from PubChem (CID 11777432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).