4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile

C24H23N3O3 — CID 2531622

IUPAC4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C24H23N3O3/c1-29-22-14-19(13-20-24(28)27-12-4-2-3-5-23(27)26-20)10-11-21(22)30-16-18-8-6-17(15-25)7-9-18/h6-11,13-14H,2-5,12,16H2,1H3/b20-13-
InChIKeyFLSYPYCCZDHUAK-MOSHPQCFSA-N
MW401.47 g/mol
LogP4.30
Rot. Bonds5

About 4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile

4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 2531622) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
PubChem CID2531622
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C24H23N3O3/c1-29-22-14-19(13-20-24(28)27-12-4-2-3-5-23(27)26-20)10-11-21(22)30-16-18-8-6-17(15-25)7-9-18/h6-11,13-14H,2-5,12,16H2,1H3/b20-13-
InChIKeyFLSYPYCCZDHUAK-MOSHPQCFSA-N
XLogP4.30
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]acetamide
CID 4884630
2-[(4-methoxyphenyl)methylidene]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 5078039
4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]benzonitrile
CID 26054579
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
methyl 4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]benzoate
CID 706806
(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 21369741
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112415
(3E)-1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]piperidin-4-one
CID 110534738
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 73449617
2-amino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 3110390
2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126163854

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 2531622) is 4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile is COc1cc(/C=C2\N=C3CCCCCN3C2=O)ccc1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is FLSYPYCCZDHUAK-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-29-22-14-19(13-20-24(28)27-12-4-2-3-5-23(27)26-20)10-11-21(22)30-16-18-8-6-17(15-25)7-9-18/h6-11,13-14H,2-5,12,16H2,1H3/b20-13-.
What are the key properties of 4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile?
4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-4-[(Z)-(3-oxo-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-2-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 2531622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).