8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

C25H28F2N2O6S — CID 11713373

IUPAC8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1cc2c(cc1OC(F)F)C(c1ccc(S(=O)(=O)N3CCOCC3)cc1)=NC1CCC(O)CC21
InChIInChI=1S/C25H28F2N2O6S/c1-33-22-13-18-19-12-16(30)4-7-21(19)28-24(20(18)14-23(22)35-25(26)27)15-2-5-17(6-3-15)36(31,32)29-8-10-34-11-9-29/h2-3,5-6,13-14,16,19,21,25,30H,4,7-12H2,1H3
InChIKeyLMPQGEDLHYNERP-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.17
Rot. Bonds6

About 8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 11713373) has the molecular formula C25H28F2N2O6S and a molecular weight of 522.57 g/mol. Its IUPAC name is 8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID11713373
Molecular FormulaC25H28F2N2O6S
Molecular Weight522.57 g/mol
Exact Mass522.16
IUPAC Name8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1cc2c(cc1OC(F)F)C(c1ccc(S(=O)(=O)N3CCOCC3)cc1)=NC1CCC(O)CC21
InChIInChI=1S/C25H28F2N2O6S/c1-33-22-13-18-19-12-16(30)4-7-21(19)28-24(20(18)14-23(22)35-25(26)27)15-2-5-17(6-3-15)36(31,32)29-8-10-34-11-9-29/h2-3,5-6,13-14,16,19,21,25,30H,4,7-12H2,1H3
InChIKeyLMPQGEDLHYNERP-UHFFFAOYSA-N
XLogP3.17
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 140518314
2-[4-[4-[(4aR,10bR)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 69296026
(2R,4aR,10bR)-6-[2-(dimethylamino)pyrimidin-5-yl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;dihydrobromide
CID 162318635
N-[4-[(4aS,10bS)-8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 86755880
N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]cyclopropanecarboxamide
CID 11419129
5-[1-[3-(difluoromethoxy)-4-methoxyphenyl]sulfonylpiperidin-4-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46299983
2-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]oxy-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 42967732
4-(4-ethyl-3-methoxyphenyl)sulfonylmorpholine
CID 166828516
N-[5-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-2-methylphenyl]-4-methylbenzenesulfonamide
CID 131718664
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
6-(2,6-dimethoxypyrimidin-4-yl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11654535
N-[4-[(4aS,10bR)-8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]phenyl]formamide
CID 86733651

Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of 8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 11713373) is 8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for 8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for 8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is COc1cc2c(cc1OC(F)F)C(c1ccc(S(=O)(=O)N3CCOCC3)cc1)=NC1CCC(O)CC21.
What is the InChIKey of 8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is LMPQGEDLHYNERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O6S/c1-33-22-13-18-19-12-16(30)4-7-21(19)28-24(20(18)14-23(22)35-25(26)27)15-2-5-17(6-3-15)36(31,32)29-8-10-34-11-9-29/h2-3,5-6,13-14,16,19,21,25,30H,4,7-12H2,1H3.
What are the key properties of 8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 522.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 11713373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).