(4S,5S,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]oxadiazepin-4-ol

C26H26F2N4O3 — CID 46215514

IUPAC(4S,5S,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]oxadiazepin-4-ol
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H](O)[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26F2N4O3/c1-16-13-31(15-29-16)22-6-5-17(9-24(22)34-2)8-18-4-3-7-32-25(23(33)14-35-30-26(18)32)19-10-20(27)12-21(28)11-19/h5-6,8-13,15,23,25,33H,3-4,7,14H2,1-2H3/b18-8+/t23-,25+/m1/s1
InChIKeyRIGTWZAGERHMSK-SLRVYWAHSA-N
MW480.52 g/mol
LogP4.39
Rot. Bonds4

About (4S,5S,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]oxadiazepin-4-ol

(4S,5S,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]oxadiazepin-4-ol (PubChem CID 46215514) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is (4S,5S,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]oxadiazepin-4-ol.

Molecular Properties

Compound Name(4S,5S,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]oxadiazepin-4-ol
PubChem CID46215514
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name(4S,5S,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]oxadiazepin-4-ol
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H](O)[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H26F2N4O3/c1-16-13-31(15-29-16)22-6-5-17(9-24(22)34-2)8-18-4-3-7-32-25(23(33)14-35-30-26(18)32)19-10-20(27)12-21(28)11-19/h5-6,8-13,15,23,25,33H,3-4,7,14H2,1-2H3/b18-8+/t23-,25+/m1/s1
InChIKeyRIGTWZAGERHMSK-SLRVYWAHSA-N
XLogP4.39
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,5S,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]oxadiazepin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,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]oxadiazepin-4-ol?
The IUPAC name of (4S,5S,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]oxadiazepin-4-ol (CID 46215514) is (4S,5S,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]oxadiazepin-4-ol.
What is the SMILES notation for (4S,5S,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]oxadiazepin-4-ol?
The canonical SMILES for (4S,5S,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]oxadiazepin-4-ol is COc1cc(/C=C2\CCCN3C2=NOC[C@@H](O)[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of (4S,5S,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]oxadiazepin-4-ol?
The InChIKey is RIGTWZAGERHMSK-SLRVYWAHSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-16-13-31(15-29-16)22-6-5-17(9-24(22)34-2)8-18-4-3-7-32-25(23(33)14-35-30-26(18)32)19-10-20(27)12-21(28)11-19/h5-6,8-13,15,23,25,33H,3-4,7,14H2,1-2H3/b18-8+/t23-,25+/m1/s1.
What are the key properties of (4S,5S,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]oxadiazepin-4-ol?
(4S,5S,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]oxadiazepin-4-ol has a molecular weight of 480.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,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]oxadiazepin-4-ol is sourced from PubChem (CID 46215514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).