1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol

C22H30FN3O2 — CID 42794798

IUPAC1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol
SMILESC=CCN(Cc1cccn1Cc1ccccc1F)CC(O)CN1CCOCC1
InChIInChI=1S/C22H30FN3O2/c1-2-9-25(18-21(27)17-24-11-13-28-14-12-24)16-20-7-5-10-26(20)15-19-6-3-4-8-22(19)23/h2-8,10,21,27H,1,9,11-18H2
InChIKeySFXHJXPCVNUGGV-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.36
Rot. Bonds10

About 1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol

1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol (PubChem CID 42794798) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol
PubChem CID42794798
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol
SMILESC=CCN(Cc1cccn1Cc1ccccc1F)CC(O)CN1CCOCC1
InChIInChI=1S/C22H30FN3O2/c1-2-9-25(18-21(27)17-24-11-13-28-14-12-24)16-20-7-5-10-26(20)15-19-6-3-4-8-22(19)23/h2-8,10,21,27H,1,9,11-18H2
InChIKeySFXHJXPCVNUGGV-UHFFFAOYSA-N
XLogP2.36
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol
CID 7296045
1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-methoxypropan-2-ol
CID 42794797
2-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-morpholin-4-ylethyl)amino]-2-methylpropan-1-ol
CID 42795027
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7231467
1-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 42794999
N-[(2-fluorophenyl)methyl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-morpholin-4-ylethanamine
CID 7201677
1-[benzyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]propan-2-ol
CID 42794741
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-prop-2-enylamino]propan-2-ol
CID 7338461
1-[cyclopropyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]butan-2-ol
CID 42794758
(2R)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364927
(2S)-1-[cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 7364924
1-[(2-fluorophenyl)methyl-methylamino]-3-piperazin-1-ylpropan-2-ol
CID 65449817

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol (CID 42794798) is 1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol is C=CCN(Cc1cccn1Cc1ccccc1F)CC(O)CN1CCOCC1.
What is the InChIKey of 1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is SFXHJXPCVNUGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-2-9-25(18-21(27)17-24-11-13-28-14-12-24)16-20-7-5-10-26(20)15-19-6-3-4-8-22(19)23/h2-8,10,21,27H,1,9,11-18H2.
What are the key properties of 1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol?
1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 387.50 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 42794798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).