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

C24H26F2N2O5 — CID 87374479

IUPAC[9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCOc1cc2c(cc1OCC(F)F)C1CC(OC(C)=O)CCC1N=C2c1cccnc1OC
InChIInChI=1S/C24H26F2N2O5/c1-13(29)33-14-6-7-19-17(9-14)16-10-21(32-12-22(25)26)20(30-2)11-18(16)23(28-19)15-5-4-8-27-24(15)31-3/h4-5,8,10-11,14,17,19,22H,6-7,9,12H2,1-3H3
InChIKeyWRTNNDMVJGKXEF-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.16
Rot. Bonds7

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

[9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (PubChem CID 87374479) has the molecular formula C24H26F2N2O5 and a molecular weight of 460.48 g/mol. Its IUPAC name is [9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

Molecular Properties

Compound Name[9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
PubChem CID87374479
Molecular FormulaC24H26F2N2O5
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name[9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCOc1cc2c(cc1OCC(F)F)C1CC(OC(C)=O)CCC1N=C2c1cccnc1OC
InChIInChI=1S/C24H26F2N2O5/c1-13(29)33-14-6-7-19-17(9-14)16-10-21(32-12-22(25)26)20(30-2)11-18(16)23(28-19)15-5-4-8-27-24(15)31-3/h4-5,8,10-11,14,17,19,22H,6-7,9,12H2,1-3H3
InChIKeyWRTNNDMVJGKXEF-UHFFFAOYSA-N
XLogP4.16
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The IUPAC name of [9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (CID 87374479) is [9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.
What is the SMILES notation for [9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The canonical SMILES for [9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is COc1cc2c(cc1OCC(F)F)C1CC(OC(C)=O)CCC1N=C2c1cccnc1OC.
What is the InChIKey of [9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The InChIKey is WRTNNDMVJGKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O5/c1-13(29)33-14-6-7-19-17(9-14)16-10-21(32-12-22(25)26)20(30-2)11-18(16)23(28-19)15-5-4-8-27-24(15)31-3/h4-5,8,10-11,14,17,19,22H,6-7,9,12H2,1-3H3.
What are the key properties of [9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
[9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate has a molecular weight of 460.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is sourced from PubChem (CID 87374479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).