N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide

C27H28FN5O3 — CID 123371322

IUPACN-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide
SMILESCOc1cc(C=C2CCCN3C2=NOC[C@@H]3CC(=O)Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28FN5O3/c1-18-15-32(17-29-18)24-10-5-19(13-25(24)35-2)12-20-4-3-11-33-23(16-36-31-27(20)33)14-26(34)30-22-8-6-21(28)7-9-22/h5-10,12-13,15,17,23H,3-4,11,14,16H2,1-2H3,(H,30,34)/t23-/m0/s1
InChIKeyKYVXIEXCLZBTMR-QHCPKHFHSA-N
MW489.55 g/mol
LogP4.55
Rot. Bonds6

About N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide

N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide (PubChem CID 123371322) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide
PubChem CID123371322
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC NameN-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide
SMILESCOc1cc(C=C2CCCN3C2=NOC[C@@H]3CC(=O)Nc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28FN5O3/c1-18-15-32(17-29-18)24-10-5-19(13-25(24)35-2)12-20-4-3-11-33-23(16-36-31-27(20)33)14-26(34)30-22-8-6-21(28)7-9-22/h5-10,12-13,15,17,23H,3-4,11,14,16H2,1-2H3,(H,30,34)/t23-/m0/s1
InChIKeyKYVXIEXCLZBTMR-QHCPKHFHSA-N
XLogP4.55
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide with MolForge

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Related Compounds

N-ethyl-2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide
CID 58528716
N,N-diethyl-2-[(4S,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide
CID 58528768
(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
1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]-2-methylpropan-2-ol
CID 46203931
(4S,9E)-4-(2,2-dimethylpropyl)-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 90045748
(4S)-4-benzyl-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 123346936
(4R,9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-[(4-methylphenyl)sulfanylmethyl]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 90045772
N-[[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]methyl]-1-phenylcyclopentane-1-carboxamide
CID 123715289
(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
(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)-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
(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123814568

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide (CID 123371322) is N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide is COc1cc(C=C2CCCN3C2=NOC[C@@H]3CC(=O)Nc2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide?
The InChIKey is KYVXIEXCLZBTMR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-18-15-32(17-29-18)24-10-5-19(13-25(24)35-2)12-20-4-3-11-33-23(16-36-31-27(20)33)14-26(34)30-22-8-6-21(28)7-9-22/h5-10,12-13,15,17,23H,3-4,11,14,16H2,1-2H3,(H,30,34)/t23-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide?
N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide has a molecular weight of 489.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazin-4-yl]acetamide is sourced from PubChem (CID 123371322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).