(3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine

C25H27BrFN5O2 — CID 143987998

IUPAC(3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine
SMILESCN.COc1cc(/C=C2\CCCN3C2=NO[C@H]3c2ccc(F)cc2Br)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22BrFN4O2.CH5N/c1-15-13-29(14-27-15)21-8-5-16(11-22(21)31-2)10-17-4-3-9-30-23(17)28-32-24(30)19-7-6-18(26)12-20(19)25;1-2/h5-8,10-14,24H,3-4,9H2,1-2H3;2H2,1H3/b17-10+;/t24-;/m0./s1
InChIKeyXGRDSZKFGQTUCP-CTZCYYHZSA-N
MW528.43 g/mol
LogP5.19
Rot. Bonds4

About (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine

(3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine (PubChem CID 143987998) has the molecular formula C25H27BrFN5O2 and a molecular weight of 528.43 g/mol. Its IUPAC name is (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine.

Molecular Properties

Compound Name(3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine
PubChem CID143987998
Molecular FormulaC25H27BrFN5O2
Molecular Weight528.43 g/mol
Exact Mass527.13
IUPAC Name(3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine
SMILESCN.COc1cc(/C=C2\CCCN3C2=NO[C@H]3c2ccc(F)cc2Br)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22BrFN4O2.CH5N/c1-15-13-29(14-27-15)21-8-5-16(11-22(21)31-2)10-17-4-3-9-30-23(17)28-32-24(30)19-7-6-18(26)12-20(19)25;1-2/h5-8,10-14,24H,3-4,9H2,1-2H3;2H2,1H3/b17-10+;/t24-;/m0./s1
InChIKeyXGRDSZKFGQTUCP-CTZCYYHZSA-N
XLogP5.19
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine with MolForge

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Related Compounds

[4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-3-yl]methanol
CID 74395391
(4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-methyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46204275
(4S,9E)-3-(3,5-difluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 58528708
(3R,10E)-3-(4-fluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46216528
(4S)-4-[(4-fluorophenoxy)methyl]-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123859186
(5R,10E)-5-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
CID 46214506
(4S,9E)-3-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46205552
(3R,10E)-3-(3,5-difluorophenyl)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine;ethane
CID 143996286
(4R,9E)-4-(3,5-difluoro-4-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045709
(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-propan-2-yl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 46206542
(3R,4S,9E)-4-cyclopropyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-methylphenyl)-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045740
(4S)-4-(3,5-difluoro-4-methoxyphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123681106

Frequently Asked Questions

What is the IUPAC name of (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine?
The IUPAC name of (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine (CID 143987998) is (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine.
What is the SMILES notation for (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine?
The canonical SMILES for (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine is CN.COc1cc(/C=C2\CCCN3C2=NO[C@H]3c2ccc(F)cc2Br)ccc1-n1cnc(C)c1.
What is the InChIKey of (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine?
The InChIKey is XGRDSZKFGQTUCP-CTZCYYHZSA-N. The full InChI is InChI=1S/C24H22BrFN4O2.CH5N/c1-15-13-29(14-27-15)21-8-5-16(11-22(21)31-2)10-17-4-3-9-30-23(17)28-32-24(30)19-7-6-18(26)12-20(19)25;1-2/h5-8,10-14,24H,3-4,9H2,1-2H3;2H2,1H3/b17-10+;/t24-;/m0./s1.
What are the key properties of (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine?
(3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine has a molecular weight of 528.43 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8E)-3-(2-bromo-4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine;methanamine is sourced from PubChem (CID 143987998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).