4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one

C11H9NO3S — CID 169153251

IUPAC4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one
SMILESO=C1CC2SCN2c2cc3c(cc21)OCO3
InChIInChI=1S/C11H9NO3S/c13-8-3-11-12(4-16-11)7-2-10-9(1-6(7)8)14-5-15-10/h1-2,11H,3-5H2
InChIKeyKKWGZGKWRLDWFL-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.84
Rot. Bonds

About 4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one

4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one (PubChem CID 169153251) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one.

Molecular Properties

Compound Name4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one
PubChem CID169153251
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one
SMILESO=C1CC2SCN2c2cc3c(cc21)OCO3
InChIInChI=1S/C11H9NO3S/c13-8-3-11-12(4-16-11)7-2-10-9(1-6(7)8)14-5-15-10/h1-2,11H,3-5H2
InChIKeyKKWGZGKWRLDWFL-UHFFFAOYSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

cyclopenta[f][1,3]benzodioxole-5,7-dione
CID 11127061
7-(1,3-benzodioxol-5-yl)-13,15-dioxa-2-azatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),3,5,10,12(16)-pentaen-9-one
CID 102388483
(6R)-6-methyl-6,7-dihydro-5H-benzo[f][1,3]benzodioxol-8-one
CID 134967336
(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 96544534
6-(4-fluorophenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 10803041
4-methyl-3,12,14-trioxa-2-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),5,9,11(15)-tetraen-8-one
CID 10800377
6-bromo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 10944996
2,12,14-trioxa-7-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),9,11(15)-trien-8-one
CID 11776141
6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one
CID 142631341
6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-ylazanium
CID 51419396
N-[(5S)-7-oxo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-5-yl]cyclopropanecarboxamide
CID 1472782
6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 71753924

Frequently Asked Questions

What is the IUPAC name of 4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one?
The IUPAC name of 4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one (CID 169153251) is 4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one.
What is the SMILES notation for 4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one?
The canonical SMILES for 4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one is O=C1CC2SCN2c2cc3c(cc21)OCO3.
What is the InChIKey of 4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one?
The InChIKey is KKWGZGKWRLDWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-8-3-11-12(4-16-11)7-2-10-9(1-6(7)8)14-5-15-10/h1-2,11H,3-5H2.
What are the key properties of 4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one?
4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one has a molecular weight of 235.26 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one is sourced from PubChem (CID 169153251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).