(8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

C19H13NO6 — CID 92846250

IUPAC(8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESO=C1OCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1cc3c(cc1N2)OCO3
InChIInChI=1S/C19H13NO6/c21-19-18-12(6-22-19)20-11-5-16-15(25-8-26-16)4-10(11)17(18)9-1-2-13-14(3-9)24-7-23-13/h1-5,17,20H,6-8H2/t17-/m0/s1
InChIKeyFSXMKAZBIRAPIE-KRWDZBQOSA-N
MW351.31 g/mol
LogP2.51
Rot. Bonds1

About (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

(8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (PubChem CID 92846250) has the molecular formula C19H13NO6 and a molecular weight of 351.31 g/mol. Its IUPAC name is (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.

Molecular Properties

Compound Name(8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID92846250
Molecular FormulaC19H13NO6
Molecular Weight351.31 g/mol
Exact Mass351.07
IUPAC Name(8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESO=C1OCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1cc3c(cc1N2)OCO3
InChIInChI=1S/C19H13NO6/c21-19-18-12(6-22-19)20-11-5-16-15(25-8-26-16)4-10(11)17(18)9-1-2-13-14(3-9)24-7-23-13/h1-5,17,20H,6-8H2/t17-/m0/s1
InChIKeyFSXMKAZBIRAPIE-KRWDZBQOSA-N
XLogP2.51
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one with MolForge

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Related Compounds

(8R)-8-phenyl-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 1482126
8-(3-chlorophenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 44593102
(8S)-8-(3-methoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 92846178
8-[3-(trifluoromethyl)phenyl]-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 44593161
(17R)-17-(1,3-benzodioxol-5-yl)-14-oxa-11-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaen-15-one
CID 7419102
8-(2,5-dichlorophenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 44593213
8-(3-hydroxy-4,5-dimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 44593252
8-(6,7-dimethoxy-1,3-benzodioxol-4-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 51138441
9-(3-chlorophenyl)-5-methyl-6,13,15-trioxa-2-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),10,12(16)-tetraen-7-one
CID 44593033
7-methoxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 46949029
(10S)-10-(4-chlorophenyl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879030
8-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),3(7),10,15-tetraen-6-one
CID 46949594

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The IUPAC name of (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (CID 92846250) is (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.
What is the SMILES notation for (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The canonical SMILES for (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is O=C1OCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1cc3c(cc1N2)OCO3.
What is the InChIKey of (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The InChIKey is FSXMKAZBIRAPIE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H13NO6/c21-19-18-12(6-22-19)20-11-5-16-15(25-8-26-16)4-10(11)17(18)9-1-2-13-14(3-9)24-7-23-13/h1-5,17,20H,6-8H2/t17-/m0/s1.
What are the key properties of (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
(8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one has a molecular weight of 351.31 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(1,3-benzodioxol-5-yl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is sourced from PubChem (CID 92846250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).