1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol

C23H27FN2O3 — CID 46014549

IUPAC1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1ccccc1F)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C23H27FN2O3/c1-2-12-28-17-20(27)15-26(14-19-10-6-7-11-22(19)24)16-21-13-23(25-29-21)18-8-4-3-5-9-18/h2-11,20-21,27H,1,12-17H2
InChIKeyRFQYNKRSVZKKNU-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.38
Rot. Bonds11

About 1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol

1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 46014549) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID46014549
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1ccccc1F)CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C23H27FN2O3/c1-2-12-28-17-20(27)15-26(14-19-10-6-7-11-22(19)24)16-21-13-23(25-29-21)18-8-4-3-5-9-18/h2-11,20-21,27H,1,12-17H2
InChIKeyRFQYNKRSVZKKNU-UHFFFAOYSA-N
XLogP3.38
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177193
(2S)-1-[(4-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93178152
(2R)-1-[(2-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629489
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(2-fluorophenyl)methyl]amino]-3-ethoxypropan-2-ol
CID 98629516
[3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46014189
(2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 129422627
(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 98629937
1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014351
(2S)-1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93164335
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46014544
(2S)-1-[(2-chlorophenyl)methyl-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 98629646
(2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177479

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 46014549) is 1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(Cc1ccccc1F)CC1CC(c2ccccc2)=NO1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is RFQYNKRSVZKKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-2-12-28-17-20(27)15-26(14-19-10-6-7-11-22(19)24)16-21-13-23(25-29-21)18-8-4-3-5-9-18/h2-11,20-21,27H,1,12-17H2.
What are the key properties of 1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol?
1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 398.48 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 46014549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).