9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

C21H22F2N2O3 — CID 11567246

IUPAC9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1cc2c(cc1OCC(F)F)C1CC(O)CCC1N=C2c1cccnc1
InChIInChI=1S/C21H22F2N2O3/c1-27-18-9-16-14(8-19(18)28-11-20(22)23)15-7-13(26)4-5-17(15)25-21(16)12-3-2-6-24-10-12/h2-3,6,8-10,13,15,17,20,26H,4-5,7,11H2,1H3
InChIKeyYDUCRZAYBHIVIC-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.58
Rot. Bonds5

About 9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 11567246) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID11567246
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1cc2c(cc1OCC(F)F)C1CC(O)CCC1N=C2c1cccnc1
InChIInChI=1S/C21H22F2N2O3/c1-27-18-9-16-14(8-19(18)28-11-20(22)23)15-7-13(26)4-5-17(15)25-21(16)12-3-2-6-24-10-12/h2-3,6,8-10,13,15,17,20,26H,4-5,7,11H2,1H3
InChIKeyYDUCRZAYBHIVIC-UHFFFAOYSA-N
XLogP3.58
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of 9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 11567246) is 9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for 9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for 9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is COc1cc2c(cc1OCC(F)F)C1CC(O)CCC1N=C2c1cccnc1.
What is the InChIKey of 9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is YDUCRZAYBHIVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-27-18-9-16-14(8-19(18)28-11-20(22)23)15-7-13(26)4-5-17(15)25-21(16)12-3-2-6-24-10-12/h2-3,6,8-10,13,15,17,20,26H,4-5,7,11H2,1H3.
What are the key properties of 9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 388.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoroethoxy)-8-methoxy-6-pyridin-3-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 11567246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).