7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine

C19H22FN5O — CID 154761070

IUPAC7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine
SMILESCN1CCO[C@@H](CNc2nccc3ccc(F)cc23)[C@@H]1c1cncn1C
InChIInChI=1S/C19H22FN5O/c1-24-7-8-26-17(18(24)16-10-21-12-25(16)2)11-23-19-15-9-14(20)4-3-13(15)5-6-22-19/h3-6,9-10,12,17-18H,7-8,11H2,1-2H3,(H,22,23)/t17-,18-/m0/s1
InChIKeyZMRCBHDQYNEHFG-ROUUACIJSA-N
MW355.42 g/mol
LogP2.59
Rot. Bonds4

About 7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine

7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine (PubChem CID 154761070) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine
PubChem CID154761070
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine
SMILESCN1CCO[C@@H](CNc2nccc3ccc(F)cc23)[C@@H]1c1cncn1C
InChIInChI=1S/C19H22FN5O/c1-24-7-8-26-17(18(24)16-10-21-12-25(16)2)11-23-19-15-9-14(20)4-3-13(15)5-6-22-19/h3-6,9-10,12,17-18H,7-8,11H2,1-2H3,(H,22,23)/t17-,18-/m0/s1
InChIKeyZMRCBHDQYNEHFG-ROUUACIJSA-N
XLogP2.59
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine?
The IUPAC name of 7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine (CID 154761070) is 7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine.
What is the SMILES notation for 7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine?
The canonical SMILES for 7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine is CN1CCO[C@@H](CNc2nccc3ccc(F)cc23)[C@@H]1c1cncn1C.
What is the InChIKey of 7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine?
The InChIKey is ZMRCBHDQYNEHFG-ROUUACIJSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-24-7-8-26-17(18(24)16-10-21-12-25(16)2)11-23-19-15-9-14(20)4-3-13(15)5-6-22-19/h3-6,9-10,12,17-18H,7-8,11H2,1-2H3,(H,22,23)/t17-,18-/m0/s1.
What are the key properties of 7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine?
7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine has a molecular weight of 355.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[[(2S,3S)-4-methyl-3-(3-methylimidazol-4-yl)morpholin-2-yl]methyl]isoquinolin-1-amine is sourced from PubChem (CID 154761070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).