[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

C25H23F6NO6 — CID 10347444

IUPAC[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCOc1cc2c(cc1OC(F)F)C(c1ccc(OC(F)F)c(OC(F)F)c1)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C25H23F6NO6/c1-11(33)35-13-4-5-17-15(8-13)14-9-19(34-2)21(38-25(30)31)10-16(14)22(32-17)12-3-6-18(36-23(26)27)20(7-12)37-24(28)29/h3,6-7,9-10,13,15,17,23-25H,4-5,8H2,1-2H3
InChIKeyBYVBICCTOCPDJE-UHFFFAOYSA-N
MW547.45 g/mol
LogP5.92
Rot. Bonds9

About [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate

[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (PubChem CID 10347444) has the molecular formula C25H23F6NO6 and a molecular weight of 547.45 g/mol. Its IUPAC name is [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

Molecular Properties

Compound Name[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
PubChem CID10347444
Molecular FormulaC25H23F6NO6
Molecular Weight547.45 g/mol
Exact Mass547.14
IUPAC Name[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCOc1cc2c(cc1OC(F)F)C(c1ccc(OC(F)F)c(OC(F)F)c1)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C25H23F6NO6/c1-11(33)35-13-4-5-17-15(8-13)14-9-19(34-2)21(38-25(30)31)10-16(14)22(32-17)12-3-6-18(36-23(26)27)20(7-12)37-24(28)29/h3,6-7,9-10,13,15,17,23-25H,4-5,8H2,1-2H3
InChIKeyBYVBICCTOCPDJE-UHFFFAOYSA-N
XLogP5.92
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate with MolForge

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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
methyl 4-[8-(difluoromethoxy)-2-hydroxy-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]benzoate
CID 10320522
[9-ethoxy-8-methoxy-6-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 10458959
6-(2,1,3-benzoxadiazol-5-yl)-9-(difluoromethoxy)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 67340978
4-[(2R,4aR,10bR)-9-(difluoromethoxy)-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl]-N-cyclopropylbenzamide
CID 11259600
[(2R,4aR,10bR)-6-[3-[di(propan-2-yl)carbamoyl]phenyl]-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 91435867
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67341296
[9-ethoxy-6-(4-imidazol-1-ylphenyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 86614323
[6-(2,6-dimethoxy-3-pyridinyl)-9-ethoxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67023839
8-(difluoromethoxy)-9-methoxy-6-(4-morpholin-4-ylsulfonylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 11713373
(9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate
CID 67445133
bis[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] oxalate
CID 67022485

Frequently Asked Questions

What is the IUPAC name of [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The IUPAC name of [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (CID 10347444) is [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.
What is the SMILES notation for [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The canonical SMILES for [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is COc1cc2c(cc1OC(F)F)C(c1ccc(OC(F)F)c(OC(F)F)c1)=NC1CCC(OC(C)=O)CC21.
What is the InChIKey of [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The InChIKey is BYVBICCTOCPDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6NO6/c1-11(33)35-13-4-5-17-15(8-13)14-9-19(34-2)21(38-25(30)31)10-16(14)22(32-17)12-3-6-18(36-23(26)27)20(7-12)37-24(28)29/h3,6-7,9-10,13,15,17,23-25H,4-5,8H2,1-2H3.
What are the key properties of [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
[6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate has a molecular weight of 547.45 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,4-bis(difluoromethoxy)phenyl]-8-(difluoromethoxy)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is sourced from PubChem (CID 10347444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).