6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

C21H19F2N3O4 — CID 67340978

IUPAC6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1cc2c(cc1OC(F)F)C1CC(O)CCC1N=C2c1ccc2nonc2c1
InChIInChI=1S/C21H19F2N3O4/c1-28-18-9-14-12(8-19(18)29-21(22)23)13-7-11(27)3-5-15(13)24-20(14)10-2-4-16-17(6-10)26-30-25-16/h2,4,6,8-9,11,13,15,21,27H,3,5,7H2,1H3
InChIKeyLKBWUOUOMTZGJU-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.68
Rot. Bonds4

About 6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 67340978) has the molecular formula C21H19F2N3O4 and a molecular weight of 415.40 g/mol. Its IUPAC name is 6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID67340978
Molecular FormulaC21H19F2N3O4
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Name6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1cc2c(cc1OC(F)F)C1CC(O)CCC1N=C2c1ccc2nonc2c1
InChIInChI=1S/C21H19F2N3O4/c1-28-18-9-14-12(8-19(18)29-21(22)23)13-7-11(27)3-5-15(13)24-20(14)10-2-4-16-17(6-10)26-30-25-16/h2,4,6,8-9,11,13,15,21,27H,3,5,7H2,1H3
InChIKeyLKBWUOUOMTZGJU-UHFFFAOYSA-N
XLogP3.68
TPSA89.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of 6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 67340978) is 6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for 6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for 6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is COc1cc2c(cc1OC(F)F)C1CC(O)CCC1N=C2c1ccc2nonc2c1.
What is the InChIKey of 6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is LKBWUOUOMTZGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4/c1-28-18-9-14-12(8-19(18)29-21(22)23)13-7-11(27)3-5-15(13)24-20(14)10-2-4-16-17(6-10)26-30-25-16/h2,4,6,8-9,11,13,15,21,27H,3,5,7H2,1H3.
What are the key properties of 6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 415.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 67340978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).