1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile

C22H18FN5O2 — CID 178115794

IUPAC1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile
SMILES[H]/N=C/C=C(/Oc1cnc2c(F)cccc2c1)c1[nH]cc(C(=O)N2CC(C#N)C2)c1C
InChIInChI=1S/C22H18FN5O2/c1-13-17(22(29)28-11-14(8-25)12-28)10-27-20(13)19(5-6-24)30-16-7-15-3-2-4-18(23)21(15)26-9-16/h2-7,9-10,14,24,27H,11-12H2,1H3/b19-5+,24-6+
InChIKeyMMCWMIUSYAWAEG-FXCMQKNWSA-N
MW403.42 g/mol
LogP3.68
Rot. Bonds5

About 1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile

1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile (PubChem CID 178115794) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile
PubChem CID178115794
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile
SMILES[H]/N=C/C=C(/Oc1cnc2c(F)cccc2c1)c1[nH]cc(C(=O)N2CC(C#N)C2)c1C
InChIInChI=1S/C22H18FN5O2/c1-13-17(22(29)28-11-14(8-25)12-28)10-27-20(13)19(5-6-24)30-16-7-15-3-2-4-18(23)21(15)26-9-16/h2-7,9-10,14,24,27H,11-12H2,1H3/b19-5+,24-6+
InChIKeyMMCWMIUSYAWAEG-FXCMQKNWSA-N
XLogP3.68
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(E)-1-(2,3-difluoro-4-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile
CID 178115736
5-[(E)-1-(2-fluoro-3-methylphenoxy)-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbaldehyde;1-methylazetidine-3-carbonitrile
CID 178115676
6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide
CID 178115241
[3-fluoro-4-[(E)-1-[4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]phenyl]urea
CID 178115555
7-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-N,2-dimethylindolizine-3-carboxamide;molecular hydrogen
CID 178115277
1-[4-(1H-indazol-5-yloxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
CID 178115410
1-(8-fluoroquinolin-3-yl)ethanone
CID 75355413
8-fluoroquinoline-3-carboxylic acid;hydrate
CID 90668422
1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
CID 178115514
ethyl 8-fluoroquinoline-3-carboxylate
CID 15525332
3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide
CID 178115390
(6-fluoroquinolin-8-yl)-(3-methylazetidin-1-yl)methanone
CID 166218123

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile (CID 178115794) is 1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile is [H]/N=C/C=C(/Oc1cnc2c(F)cccc2c1)c1[nH]cc(C(=O)N2CC(C#N)C2)c1C.
What is the InChIKey of 1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile?
The InChIKey is MMCWMIUSYAWAEG-FXCMQKNWSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-13-17(22(29)28-11-14(8-25)12-28)10-27-20(13)19(5-6-24)30-16-7-15-3-2-4-18(23)21(15)26-9-16/h2-7,9-10,14,24,27H,11-12H2,1H3/b19-5+,24-6+.
What are the key properties of 1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile?
1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile has a molecular weight of 403.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-1-(8-fluoroquinolin-3-yl)oxy-3-iminoprop-1-enyl]-4-methyl-1H-pyrrole-3-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 178115794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).