5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide

C21H22FN5O2 — CID 167360965

IUPAC5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide
SMILESCCn1cc(/C(N)=N/O)c(=O)c2c(N)c(F)c(NC3CC3c3ccccc3)cc21
InChIInChI=1S/C21H22FN5O2/c1-2-27-10-13(21(24)26-29)20(28)17-16(27)9-15(18(22)19(17)23)25-14-8-12(14)11-6-4-3-5-7-11/h3-7,9-10,12,14,25,29H,2,8,23H2,1H3,(H2,24,26)
InChIKeyCMPGTQYSZPRADR-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.81
Rot. Bonds5

About 5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide

5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide (PubChem CID 167360965) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide.

Molecular Properties

Compound Name5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide
PubChem CID167360965
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide
SMILESCCn1cc(/C(N)=N/O)c(=O)c2c(N)c(F)c(NC3CC3c3ccccc3)cc21
InChIInChI=1S/C21H22FN5O2/c1-2-27-10-13(21(24)26-29)20(28)17-16(27)9-15(18(22)19(17)23)25-14-8-12(14)11-6-4-3-5-7-11/h3-7,9-10,12,14,25,29H,2,8,23H2,1H3,(H2,24,26)
InChIKeyCMPGTQYSZPRADR-UHFFFAOYSA-N
XLogP2.81
TPSA118.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile
CID 167361012
5-amino-1-ethyl-6-fluoro-4-oxo-7-[(2-phenylcyclobutyl)amino]quinoline-3-carboxylic acid
CID 167361022
5-amino-1-ethyl-6,8-difluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
CID 167361092
5-amino-1-ethyl-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carboxylic acid
CID 167360952
5-amino-7-[(1S,2R)-2-aminocyclopropyl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 167361001
2-bromo-3-fluoro-4-[(2-phenylcyclopropyl)amino]benzenecarbothioamide
CID 107534973
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
2-amino-3-[(2-phenylcyclopropyl)amino]benzenesulfonamide
CID 115992576
4-bromo-5-fluoro-1-N-(2-phenylcyclopropyl)benzene-1,2-diamine
CID 66112498
ethyl 5-amino-1-benzyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 59002850
4,5-dimethoxy-2-N-(2-phenylcyclopropyl)benzene-1,2-diamine
CID 83004628
N'-hydroxy-2-methyl-3-[(2-phenylcyclopropyl)amino]propanimidamide
CID 77030977

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide?
The IUPAC name of 5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide (CID 167360965) is 5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide.
What is the SMILES notation for 5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide?
The canonical SMILES for 5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide is CCn1cc(/C(N)=N/O)c(=O)c2c(N)c(F)c(NC3CC3c3ccccc3)cc21.
What is the InChIKey of 5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide?
The InChIKey is CMPGTQYSZPRADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-2-27-10-13(21(24)26-29)20(28)17-16(27)9-15(18(22)19(17)23)25-14-8-12(14)11-6-4-3-5-7-11/h3-7,9-10,12,14,25,29H,2,8,23H2,1H3,(H2,24,26).
What are the key properties of 5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide?
5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide has a molecular weight of 395.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide is sourced from PubChem (CID 167360965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).