(2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine

C17H19FN4 — CID 97226513

IUPAC(2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine
SMILESC[C@@H](CNCc1cc(F)cc2cccnc12)Cn1ccnc1
InChIInChI=1S/C17H19FN4/c1-13(11-22-6-5-19-12-22)9-20-10-15-8-16(18)7-14-3-2-4-21-17(14)15/h2-8,12-13,20H,9-11H2,1H3/t13-/m0/s1
InChIKeySHFVUGBZAQGIKB-ZDUSSCGKSA-N
MW298.37 g/mol
LogP3.00
Rot. Bonds6

About (2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine

(2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine (PubChem CID 97226513) has the molecular formula C17H19FN4 and a molecular weight of 298.37 g/mol. Its IUPAC name is (2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine.

Molecular Properties

Compound Name(2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine
PubChem CID97226513
Molecular FormulaC17H19FN4
Molecular Weight298.37 g/mol
Exact Mass298.16
IUPAC Name(2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine
SMILESC[C@@H](CNCc1cc(F)cc2cccnc12)Cn1ccnc1
InChIInChI=1S/C17H19FN4/c1-13(11-22-6-5-19-12-22)9-20-10-15-8-16(18)7-14-3-2-4-21-17(14)15/h2-8,12-13,20H,9-11H2,1H3/t13-/m0/s1
InChIKeySHFVUGBZAQGIKB-ZDUSSCGKSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine?
The IUPAC name of (2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine (CID 97226513) is (2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine.
What is the SMILES notation for (2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine?
The canonical SMILES for (2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine is C[C@@H](CNCc1cc(F)cc2cccnc12)Cn1ccnc1.
What is the InChIKey of (2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine?
The InChIKey is SHFVUGBZAQGIKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19FN4/c1-13(11-22-6-5-19-12-22)9-20-10-15-8-16(18)7-14-3-2-4-21-17(14)15/h2-8,12-13,20H,9-11H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine?
(2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine has a molecular weight of 298.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(6-fluoroquinolin-8-yl)methyl]-3-imidazol-1-yl-2-methylpropan-1-amine is sourced from PubChem (CID 97226513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).