2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one

C21H27FN2O4 — CID 177299553

IUPAC2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCc1c2c(c(F)c3c1C(=O)NCC31CC1)OC(C)([C@@H]1CC[C@@H](N(C)C)CO1)O2
InChIInChI=1S/C21H27FN2O4/c1-11-14-15(21(7-8-21)10-23-19(14)25)16(22)18-17(11)27-20(2,28-18)13-6-5-12(9-26-13)24(3)4/h12-13H,5-10H2,1-4H3,(H,23,25)/t12-,13+,20?/m1/s1
InChIKeyOZIKZXMUXVWZAA-OBIPXCIUSA-N
MW390.46 g/mol
LogP2.51
Rot. Bonds2

About 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one

2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (PubChem CID 177299553) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.

Molecular Properties

Compound Name2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
PubChem CID177299553
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Name2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCc1c2c(c(F)c3c1C(=O)NCC31CC1)OC(C)([C@@H]1CC[C@@H](N(C)C)CO1)O2
InChIInChI=1S/C21H27FN2O4/c1-11-14-15(21(7-8-21)10-23-19(14)25)16(22)18-17(11)27-20(2,28-18)13-6-5-12(9-26-13)24(3)4/h12-13H,5-10H2,1-4H3,(H,23,25)/t12-,13+,20?/m1/s1
InChIKeyOZIKZXMUXVWZAA-OBIPXCIUSA-N
XLogP2.51
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The IUPAC name of 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (CID 177299553) is 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.
What is the SMILES notation for 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The canonical SMILES for 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is Cc1c2c(c(F)c3c1C(=O)NCC31CC1)OC(C)([C@@H]1CC[C@@H](N(C)C)CO1)O2.
What is the InChIKey of 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The InChIKey is OZIKZXMUXVWZAA-OBIPXCIUSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-11-14-15(21(7-8-21)10-23-19(14)25)16(22)18-17(11)27-20(2,28-18)13-6-5-12(9-26-13)24(3)4/h12-13H,5-10H2,1-4H3,(H,23,25)/t12-,13+,20?/m1/s1.
What are the key properties of 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one has a molecular weight of 390.46 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(dimethylamino)oxan-2-yl]-9-fluoro-2,4-dimethylspiro[6,7-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is sourced from PubChem (CID 177299553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).