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

C22H22F2N2O4 — CID 67371407

IUPAC[8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCOc1cc2c(cc1OC(F)F)C(c1cccnc1)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C22H22F2N2O4/c1-12(27)29-14-5-6-18-16(8-14)15-9-19(28-2)20(30-22(23)24)10-17(15)21(26-18)13-4-3-7-25-11-13/h3-4,7,9-11,14,16,18,22H,5-6,8H2,1-2H3
InChIKeyHEUWLTSCQKUNPU-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.11
Rot. Bonds5

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

[8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (PubChem CID 67371407) has the molecular formula C22H22F2N2O4 and a molecular weight of 416.42 g/mol. Its IUPAC name is [8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.

Molecular Properties

Compound Name[8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
PubChem CID67371407
Molecular FormulaC22H22F2N2O4
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name[8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
SMILESCOc1cc2c(cc1OC(F)F)C(c1cccnc1)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C22H22F2N2O4/c1-12(27)29-14-5-6-18-16(8-14)15-9-19(28-2)20(30-22(23)24)10-17(15)21(26-18)13-4-3-7-25-11-13/h3-4,7,9-11,14,16,18,22H,5-6,8H2,1-2H3
InChIKeyHEUWLTSCQKUNPU-UHFFFAOYSA-N
XLogP4.11
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The IUPAC name of [8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate (CID 67371407) is [8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate.
What is the SMILES notation for [8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The canonical SMILES for [8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is COc1cc2c(cc1OC(F)F)C(c1cccnc1)=NC1CCC(OC(C)=O)CC21.
What is the InChIKey of [8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
The InChIKey is HEUWLTSCQKUNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O4/c1-12(27)29-14-5-6-18-16(8-14)15-9-19(28-2)20(30-22(23)24)10-17(15)21(26-18)13-4-3-7-25-11-13/h3-4,7,9-11,14,16,18,22H,5-6,8H2,1-2H3.
What are the key properties of [8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate?
[8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate has a molecular weight of 416.42 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(difluoromethoxy)-9-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate is sourced from PubChem (CID 67371407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).