3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one

C17H16N2O3 — CID 58447195

IUPAC3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one
SMILESCc1onc2c1C1(CO2)C(=O)N2CCCCc3cccc1c32
InChIInChI=1S/C17H16N2O3/c1-10-13-15(18-22-10)21-9-17(13)12-7-4-6-11-5-2-3-8-19(14(11)12)16(17)20/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyAEHUEXQCIFWAPR-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.34
Rot. Bonds

About 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one

3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one (PubChem CID 58447195) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one.

Molecular Properties

Compound Name3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one
PubChem CID58447195
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one
SMILESCc1onc2c1C1(CO2)C(=O)N2CCCCc3cccc1c32
InChIInChI=1S/C17H16N2O3/c1-10-13-15(18-22-10)21-9-17(13)12-7-4-6-11-5-2-3-8-19(14(11)12)16(17)20/h4,6-7H,2-3,5,8-9H2,1H3
InChIKeyAEHUEXQCIFWAPR-UHFFFAOYSA-N
XLogP2.34
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one with MolForge

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Related Compounds

(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 134968441
spiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,8'-2-oxatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene]-2,6',10'-trione
CID 139236501
3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 102435354
3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 122385423
(3,5-dimethyl-1,2-oxazol-4-yl)-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 47131464
3,3-dichloro-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 2785059
3,3-difluoro-6-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 177388522
8-hydroxy-3,5-dimethyl-8-(trifluoromethyl)-1,3,5-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9,11,13(17)-tetraene-4,6-dione
CID 71817777
3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene]-2',4-dione
CID 4888770
6'-iminospiro[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-4,3'-cyclohexa-1,4-diene]-2-one
CID 102139843
15-methyl-12-oxa-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene
CID 156782842
(10S)-10-hydroxy-10-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-one
CID 7438108

Frequently Asked Questions

What is the IUPAC name of 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one?
The IUPAC name of 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one (CID 58447195) is 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one.
What is the SMILES notation for 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one?
The canonical SMILES for 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one is Cc1onc2c1C1(CO2)C(=O)N2CCCCc3cccc1c32.
What is the InChIKey of 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one?
The InChIKey is AEHUEXQCIFWAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-10-13-15(18-22-10)21-9-17(13)12-7-4-6-11-5-2-3-8-19(14(11)12)16(17)20/h4,6-7H,2-3,5,8-9H2,1H3.
What are the key properties of 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one?
3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one has a molecular weight of 296.33 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylspiro[1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-3,4'-5H-furo[2,3-c][1,2]oxazole]-2-one is sourced from PubChem (CID 58447195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).