6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile

C18H18FN3O2 — CID 130430399

IUPAC6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESN#CN1Cc2cc(NC[C@H](O)CO)cc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C18H18FN3O2/c19-14-3-1-12(2-4-14)17-6-15(21-7-16(24)10-23)5-13-8-22(11-20)9-18(13)17/h1-6,16,21,23-24H,7-10H2/t16-/m0/s1
InChIKeyWUKOAYJVDRSWSC-INIZCTEOSA-N
MW327.36 g/mol
LogP2.05
Rot. Bonds5

About 6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile

6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile (PubChem CID 130430399) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile
PubChem CID130430399
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile
SMILESN#CN1Cc2cc(NC[C@H](O)CO)cc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C18H18FN3O2/c19-14-3-1-12(2-4-14)17-6-15(21-7-16(24)10-23)5-13-8-22(11-20)9-18(13)17/h1-6,16,21,23-24H,7-10H2/t16-/m0/s1
InChIKeyWUKOAYJVDRSWSC-INIZCTEOSA-N
XLogP2.05
TPSA79.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyanophenyl)-6-[(2-hydroxy-2-methylpropyl)amino]-1,3-dihydroisoindole-2-carbonitrile
CID 130430725
4-[6-(2,3-dihydroxypropylamino)-2,3-dihydro-1H-isoindol-4-yl]benzonitrile;hydrochloride
CID 137378924
3-(5,6,7,8-tetrahydronaphthalen-2-ylamino)propane-1,2-diol
CID 115121860
4-(4-fluorophenyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonitrile
CID 175223732
4-(4-cyanophenyl)-6-(methylsulfonylmethyl)-1,3-dihydroisoindole-2-carbonitrile
CID 130430517
3-[4-(2H-tetrazol-5-yl)anilino]propane-1,2-diol
CID 168597238
3-(1H-pyrrol-3-ylamino)propane-1,2-diol
CID 115121889
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
3-[4-(3,5-dichlorophenyl)anilino]propane-1,2-diol
CID 168593759
3-(4-fluoro-3-iodoanilino)propane-1,2-diol
CID 168597274
1-[5-(2,3-dihydroxypropylamino)-2,3-dihydroindol-1-yl]ethanone
CID 168593573
6-(2,3-dihydroxypropylamino)-3,4-dihydro-1H-quinazolin-2-one
CID 168593696

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile?
The IUPAC name of 6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile (CID 130430399) is 6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile.
What is the SMILES notation for 6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile?
The canonical SMILES for 6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile is N#CN1Cc2cc(NC[C@H](O)CO)cc(-c3ccc(F)cc3)c2C1.
What is the InChIKey of 6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile?
The InChIKey is WUKOAYJVDRSWSC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-14-3-1-12(2-4-14)17-6-15(21-7-16(24)10-23)5-13-8-22(11-20)9-18(13)17/h1-6,16,21,23-24H,7-10H2/t16-/m0/s1.
What are the key properties of 6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile?
6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile has a molecular weight of 327.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2,3-dihydroxypropyl]amino]-4-(4-fluorophenyl)-1,3-dihydroisoindole-2-carbonitrile is sourced from PubChem (CID 130430399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).