5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile

C21H19FN4O — CID 167361012

IUPAC5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile
SMILESCCn1cc(C#N)c(=O)c2c(N)c(F)c(N[C@@H]3C[C@H]3c3ccccc3)cc21
InChIInChI=1S/C21H19FN4O/c1-2-26-11-13(10-23)21(27)18-17(26)9-16(19(22)20(18)24)25-15-8-14(15)12-6-4-3-5-7-12/h3-7,9,11,14-15,25H,2,8,24H2,1H3/t14-,15+/m0/s1
InChIKeyKGKUSBOSOJNWCJ-LSDHHAIUSA-N
MW362.41 g/mol
LogP3.58
Rot. Bonds4

About 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile

5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile (PubChem CID 167361012) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile
PubChem CID167361012
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile
SMILESCCn1cc(C#N)c(=O)c2c(N)c(F)c(N[C@@H]3C[C@H]3c3ccccc3)cc21
InChIInChI=1S/C21H19FN4O/c1-2-26-11-13(10-23)21(27)18-17(26)9-16(19(22)20(18)24)25-15-8-14(15)12-6-4-3-5-7-12/h3-7,9,11,14-15,25H,2,8,24H2,1H3/t14-,15+/m0/s1
InChIKeyKGKUSBOSOJNWCJ-LSDHHAIUSA-N
XLogP3.58
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

5-amino-1-ethyl-6-fluoro-N'-hydroxy-4-oxo-7-[(2-phenylcyclopropyl)amino]quinoline-3-carboximidamide
CID 167360965
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
4-methoxy-2-[(2-phenylcyclopropyl)amino]benzonitrile
CID 81299788
1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonitrile
CID 97032665
2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 107276202
2-amino-3-[(2-phenylcyclopropyl)amino]benzenesulfonamide
CID 115992576
3-chloro-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 63093101
4-bromo-5-fluoro-1-N-(2-phenylcyclopropyl)benzene-1,2-diamine
CID 66112498
3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 82796868
4,5-dimethoxy-2-N-(2-phenylcyclopropyl)benzene-1,2-diamine
CID 83004628

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile (CID 167361012) is 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile is CCn1cc(C#N)c(=O)c2c(N)c(F)c(N[C@@H]3C[C@H]3c3ccccc3)cc21.
What is the InChIKey of 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile?
The InChIKey is KGKUSBOSOJNWCJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-2-26-11-13(10-23)21(27)18-17(26)9-16(19(22)20(18)24)25-15-8-14(15)12-6-4-3-5-7-12/h3-7,9,11,14-15,25H,2,8,24H2,1H3/t14-,15+/m0/s1.
What are the key properties of 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile?
5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile has a molecular weight of 362.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-ethyl-6-fluoro-4-oxo-7-[[(1R,2S)-2-phenylcyclopropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 167361012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).