3-chloro-N-[[(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]methyl]benzamide

C27H28ClN5O3 — CID 46206879

IUPAC3-chloro-N-[[(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]methyl]benzamide
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CNC(=O)c2cccc(Cl)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28ClN5O3/c1-18-15-32(17-30-18)24-9-8-19(12-25(24)35-2)11-20-6-4-10-33-23(16-36-31-26(20)33)14-29-27(34)21-5-3-7-22(28)13-21/h3,5,7-9,11-13,15,17,23H,4,6,10,14,16H2,1-2H3,(H,29,34)/b20-11+/t23-/m0/s1
InChIKeyIRTNKWBTUHFICV-ZVANETARSA-N
MW506.01 g/mol
LogP4.46
Rot. Bonds6

About 3-chloro-N-[[(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]methyl]benzamide

3-chloro-N-[[(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]methyl]benzamide (PubChem CID 46206879) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is 3-chloro-N-[[(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]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[(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]methyl]benzamide
PubChem CID46206879
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC Name3-chloro-N-[[(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]methyl]benzamide
SMILESCOc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CNC(=O)c2cccc(Cl)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H28ClN5O3/c1-18-15-32(17-30-18)24-9-8-19(12-25(24)35-2)11-20-6-4-10-33-23(16-36-31-26(20)33)14-29-27(34)21-5-3-7-22(28)13-21/h3,5,7-9,11-13,15,17,23H,4,6,10,14,16H2,1-2H3,(H,29,34)/b20-11+/t23-/m0/s1
InChIKeyIRTNKWBTUHFICV-ZVANETARSA-N
XLogP4.46
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-[[(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]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(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]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[(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]methyl]benzamide (CID 46206879) is 3-chloro-N-[[(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]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[(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]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[(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]methyl]benzamide is COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CNC(=O)c2cccc(Cl)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-chloro-N-[[(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]methyl]benzamide?
The InChIKey is IRTNKWBTUHFICV-ZVANETARSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-18-15-32(17-30-18)24-9-8-19(12-25(24)35-2)11-20-6-4-10-33-23(16-36-31-26(20)33)14-29-27(34)21-5-3-7-22(28)13-21/h3,5,7-9,11-13,15,17,23H,4,6,10,14,16H2,1-2H3,(H,29,34)/b20-11+/t23-/m0/s1.
What are the key properties of 3-chloro-N-[[(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]methyl]benzamide?
3-chloro-N-[[(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]methyl]benzamide has a molecular weight of 506.01 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(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]methyl]benzamide is sourced from PubChem (CID 46206879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).