(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine

C22H24F2N2O3 — CID 91596079

IUPAC(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine
SMILESCOc1ccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OCC(F)F)c(OC)cc32)cn1
InChIInChI=1S/C22H24F2N2O3/c1-27-18-10-16-15(9-19(18)29-12-20(23)24)14-5-3-4-6-17(14)26-22(16)13-7-8-21(28-2)25-11-13/h7-11,14,17,20H,3-6,12H2,1-2H3/t14-,17-/m1/s1
InChIKeyMIBVCOHRBRNUNI-RHSMWYFYSA-N
MW402.44 g/mol
LogP4.62
Rot. Bonds6

About (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine

(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine (PubChem CID 91596079) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine.

Molecular Properties

Compound Name(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine
PubChem CID91596079
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine
SMILESCOc1ccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OCC(F)F)c(OC)cc32)cn1
InChIInChI=1S/C22H24F2N2O3/c1-27-18-10-16-15(9-19(18)29-12-20(23)24)14-5-3-4-6-17(14)26-22(16)13-7-8-21(28-2)25-11-13/h7-11,14,17,20H,3-6,12H2,1-2H3/t14-,17-/m1/s1
InChIKeyMIBVCOHRBRNUNI-RHSMWYFYSA-N
XLogP4.62
TPSA52.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine?
The IUPAC name of (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine (CID 91596079) is (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine.
What is the SMILES notation for (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine?
The canonical SMILES for (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine is COc1ccc(C2=N[C@@H]3CCCC[C@@H]3c3cc(OCC(F)F)c(OC)cc32)cn1.
What is the InChIKey of (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine?
The InChIKey is MIBVCOHRBRNUNI-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c1-27-18-10-16-15(9-19(18)29-12-20(23)24)14-5-3-4-6-17(14)26-22(16)13-7-8-21(28-2)25-11-13/h7-11,14,17,20H,3-6,12H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine?
(4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine has a molecular weight of 402.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-9-(2,2-difluoroethoxy)-8-methoxy-6-(6-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine is sourced from PubChem (CID 91596079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).