N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine

C22H27FN2O2 — CID 129005002

IUPACN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine
SMILESFc1cc(CNC[C@H]2CCO[C@@H]2c2ccccc2)ccc1N1CCOCC1
InChIInChI=1S/C22H27FN2O2/c23-20-14-17(6-7-21(20)25-9-12-26-13-10-25)15-24-16-19-8-11-27-22(19)18-4-2-1-3-5-18/h1-7,14,19,22,24H,8-13,15-16H2/t19-,22-/m1/s1
InChIKeyYKRSAQHZLGMPED-DENIHFKCSA-N
MW370.47 g/mol
LogP3.53
Rot. Bonds6

About N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine

N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine (PubChem CID 129005002) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine
PubChem CID129005002
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC NameN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine
SMILESFc1cc(CNC[C@H]2CCO[C@@H]2c2ccccc2)ccc1N1CCOCC1
InChIInChI=1S/C22H27FN2O2/c23-20-14-17(6-7-21(20)25-9-12-26-13-10-25)15-24-16-19-8-11-27-22(19)18-4-2-1-3-5-18/h1-7,14,19,22,24H,8-13,15-16H2/t19-,22-/m1/s1
InChIKeyYKRSAQHZLGMPED-DENIHFKCSA-N
XLogP3.53
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine?
The IUPAC name of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine (CID 129005002) is N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine.
What is the SMILES notation for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine?
The canonical SMILES for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine is Fc1cc(CNC[C@H]2CCO[C@@H]2c2ccccc2)ccc1N1CCOCC1.
What is the InChIKey of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine?
The InChIKey is YKRSAQHZLGMPED-DENIHFKCSA-N. The full InChI is InChI=1S/C22H27FN2O2/c23-20-14-17(6-7-21(20)25-9-12-26-13-10-25)15-24-16-19-8-11-27-22(19)18-4-2-1-3-5-18/h1-7,14,19,22,24H,8-13,15-16H2/t19-,22-/m1/s1.
What are the key properties of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine?
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine has a molecular weight of 370.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine is sourced from PubChem (CID 129005002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).