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

C21H15NO5 — CID 102388483

IUPAC7-(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
SMILESO=C1CC(c2ccc3c(c2)OCO3)c2cccn2-c2cc3c(cc21)OCO3
InChIInChI=1S/C21H15NO5/c23-17-7-13(12-3-4-18-19(6-12)25-10-24-18)15-2-1-5-22(15)16-9-21-20(8-14(16)17)26-11-27-21/h1-6,8-9,13H,7,10-11H2
InChIKeyGFWBXWFQTDMGLU-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.65
Rot. Bonds1

About 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

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 (PubChem CID 102388483) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID102388483
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name7-(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
SMILESO=C1CC(c2ccc3c(c2)OCO3)c2cccn2-c2cc3c(cc21)OCO3
InChIInChI=1S/C21H15NO5/c23-17-7-13(12-3-4-18-19(6-12)25-10-24-18)15-2-1-5-22(15)16-9-21-20(8-14(16)17)26-11-27-21/h1-6,8-9,13H,7,10-11H2
InChIKeyGFWBXWFQTDMGLU-UHFFFAOYSA-N
XLogP3.65
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

7-(4-chlorophenyl)-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-9-one
CID 133179539
(3S)-N-[4-[(7S)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 100609696
(3S)-N-[4-[(7R)-9-oxo-13,16-dioxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,10,12(17)-pentaen-7-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 100609707
(6S)-6-(1,3-benzodioxol-5-yl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 96544534
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
4,6-dioxa-12-thia-10-azatetracyclo[7.6.0.03,7.010,13]pentadeca-1,3(7),8-trien-15-one
CID 169153251
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(4S)-4-(1,3-benzodioxol-5-yl)-5-hydroxy-3,4-dihydrochromen-2-one
CID 6540066
7-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51138573
2-(1,3-benzodioxol-5-yl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 171665791
4-(1,3-benzodioxol-5-yl)-1-hydroxypyrrolidin-2-one
CID 18961179
1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42740350

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CC(c2ccc3c(c2)OCO3)c2cccn2-c2cc3c(cc21)OCO3.
What is the InChIKey of 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?
The InChIKey is GFWBXWFQTDMGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c23-17-7-13(12-3-4-18-19(6-12)25-10-24-18)15-2-1-5-22(15)16-9-21-20(8-14(16)17)26-11-27-21/h1-6,8-9,13H,7,10-11H2.
What are the key properties of 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?
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 has a molecular weight of 361.35 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102388483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).