methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate

C15H18FN3O2 — CID 83166155

IUPACmethyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1c(F)cc(N)c2cccnc12)C(C)C
InChIInChI=1S/C15H18FN3O2/c1-8(2)12(15(20)21-3)19-14-10(16)7-11(17)9-5-4-6-18-13(9)14/h4-8,12,19H,17H2,1-3H3
InChIKeyMINTZYHGCRRBAP-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.57
Rot. Bonds4

About methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate

methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate (PubChem CID 83166155) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate
PubChem CID83166155
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Namemethyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1c(F)cc(N)c2cccnc12)C(C)C
InChIInChI=1S/C15H18FN3O2/c1-8(2)12(15(20)21-3)19-14-10(16)7-11(17)9-5-4-6-18-13(9)14/h4-8,12,19H,17H2,1-3H3
InChIKeyMINTZYHGCRRBAP-UHFFFAOYSA-N
XLogP2.57
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-8-N-(4-methoxybutan-2-yl)quinoline-5,8-diamine
CID 83166013
2-[(5-amino-7-fluoroquinolin-8-yl)amino]propan-1-ol
CID 83165824
7-fluoro-8-N-(4-methylpentan-2-yl)quinoline-5,8-diamine
CID 83164439
7-fluoro-8-N-(3-methoxy-2-methylpropyl)quinoline-5,8-diamine
CID 83164289
7-fluoro-8-N-[2-(2-methoxyethoxy)ethyl]quinoline-5,8-diamine
CID 83164452
7-fluoro-8-N-heptan-2-ylquinoline-5,8-diamine
CID 83165831
7-fluoro-8-N-[1-(furan-2-yl)propan-2-yl]quinoline-5,8-diamine
CID 83166149
7-fluoro-8-N-(3-methylbutyl)quinoline-5,8-diamine
CID 83174141
ethyl 3-[(5-amino-7-fluoroquinolin-8-yl)amino]propanoate
CID 83164635
7-fluoro-8-N-(1-pyrazol-1-ylpropan-2-yl)quinoline-5,8-diamine
CID 83164952
7-fluoro-8-N-octan-4-ylquinoline-5,8-diamine
CID 106022412
3-[(5-amino-7-fluoroquinolin-8-yl)amino]-2,3-dimethylbutan-2-ol
CID 106183325

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate (CID 83166155) is methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1c(F)cc(N)c2cccnc12)C(C)C.
What is the InChIKey of methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate?
The InChIKey is MINTZYHGCRRBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-8(2)12(15(20)21-3)19-14-10(16)7-11(17)9-5-4-6-18-13(9)14/h4-8,12,19H,17H2,1-3H3.
What are the key properties of methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate?
methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate has a molecular weight of 291.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-7-fluoroquinolin-8-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 83166155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).