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

C24H24F2N4O2 — CID 87782198

IUPAC(4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine
SMILESCOc1cc2c(cc1OCC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(-n2ccnc2)nc1
InChIInChI=1S/C24H24F2N4O2/c1-31-20-11-18-17(10-21(20)32-13-22(25)26)16-4-2-3-5-19(16)29-24(18)15-6-7-23(28-12-15)30-9-8-27-14-30/h6-12,14,16,19,22H,2-5,13H2,1H3/t16-,19-/m1/s1
InChIKeySOJOAKIIZPNSAB-VQIMIIECSA-N
MW438.48 g/mol
LogP4.80
Rot. Bonds6

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

(4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine (PubChem CID 87782198) has the molecular formula C24H24F2N4O2 and a molecular weight of 438.48 g/mol. Its IUPAC name is (4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine.

Molecular Properties

Compound Name(4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine
PubChem CID87782198
Molecular FormulaC24H24F2N4O2
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name(4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine
SMILESCOc1cc2c(cc1OCC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(-n2ccnc2)nc1
InChIInChI=1S/C24H24F2N4O2/c1-31-20-11-18-17(10-21(20)32-13-22(25)26)16-4-2-3-5-19(16)29-24(18)15-6-7-23(28-12-15)30-9-8-27-14-30/h6-12,14,16,19,22H,2-5,13H2,1H3/t16-,19-/m1/s1
InChIKeySOJOAKIIZPNSAB-VQIMIIECSA-N
XLogP4.80
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-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)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine?
The IUPAC name of (4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine (CID 87782198) is (4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine.
What is the SMILES notation for (4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine?
The canonical SMILES for (4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine is COc1cc2c(cc1OCC(F)F)[C@H]1CCCC[C@H]1N=C2c1ccc(-n2ccnc2)nc1.
What is the InChIKey of (4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine?
The InChIKey is SOJOAKIIZPNSAB-VQIMIIECSA-N. The full InChI is InChI=1S/C24H24F2N4O2/c1-31-20-11-18-17(10-21(20)32-13-22(25)26)16-4-2-3-5-19(16)29-24(18)15-6-7-23(28-12-15)30-9-8-27-14-30/h6-12,14,16,19,22H,2-5,13H2,1H3/t16-,19-/m1/s1.
What are the key properties of (4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine?
(4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine has a molecular weight of 438.48 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-9-(2,2-difluoroethoxy)-6-(6-imidazol-1-yl-3-pyridinyl)-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridine is sourced from PubChem (CID 87782198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).