3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione

C25H24N2O4S — CID 22869303

IUPAC3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)oc4c(sc5ccccc54)c3=O)[C@@H]21
InChIInChI=1S/C25H24N2O4S/c1-30-19-7-4-6-16-15(19)10-9-14-13-26-18(21(14)16)11-12-27-24(28)23-22(31-25(27)29)17-5-2-3-8-20(17)32-23/h2-8,14,18,21,26H,9-13H2,1H3/t14-,18?,21+/m0/s1
InChIKeyWVQDXVBZOJHHTL-NHVJKCGTSA-N
MW448.54 g/mol
LogP3.89
Rot. Bonds4

About 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione

3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione (PubChem CID 22869303) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione
PubChem CID22869303
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione
SMILESCOc1cccc2c1CC[C@H]1CNC(CCn3c(=O)oc4c(sc5ccccc54)c3=O)[C@@H]21
InChIInChI=1S/C25H24N2O4S/c1-30-19-7-4-6-16-15(19)10-9-14-13-26-18(21(14)16)11-12-27-24(28)23-22(31-25(27)29)17-5-2-3-8-20(17)32-23/h2-8,14,18,21,26H,9-13H2,1H3/t14-,18?,21+/m0/s1
InChIKeyWVQDXVBZOJHHTL-NHVJKCGTSA-N
XLogP3.89
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione with MolForge

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Related Compounds

3-[2-[(3aS,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1-methyl-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 22869321
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-quinazoline-2,4-dione
CID 18664475
3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-7-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 19064930
7-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 19064934
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-12-methoxy-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
CID 22869235
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-1H-pyrido[3,4-d]pyrimidine-2,4-dione
CID 22861395
3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 19064817
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-7-chloro-1H-quinazoline-2,4-dione;hydrochloride
CID 22861385
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]quinazolin-4-one
CID 22861397
6-fluoro-3-[2-(6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl)ethyl]-1H-quinazoline-2,4-dione
CID 19064778
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-8-oxa-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 22869284
5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 22869209

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione (CID 22869303) is 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione.
What is the SMILES notation for 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione is COc1cccc2c1CC[C@H]1CNC(CCn3c(=O)oc4c(sc5ccccc54)c3=O)[C@@H]21.
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione?
The InChIKey is WVQDXVBZOJHHTL-NHVJKCGTSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-30-19-7-4-6-16-15(19)10-9-14-13-26-18(21(14)16)11-12-27-24(28)23-22(31-25(27)29)17-5-2-3-8-20(17)32-23/h2-8,14,18,21,26H,9-13H2,1H3/t14-,18?,21+/m0/s1.
What are the key properties of 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione?
3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione has a molecular weight of 448.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-[1]benzothiolo[2,3-e][1,3]oxazine-2,4-dione is sourced from PubChem (CID 22869303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).