(3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one

C23H23FN2O3 — CID 160532003

IUPAC(3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one
SMILESO=C(C[C@H](CO)c1cccc(F)c1)c1ccc2cnc(NC3CCOC3)cc2c1
InChIInChI=1S/C23H23FN2O3/c24-20-3-1-2-15(9-20)19(13-27)10-22(28)16-4-5-17-12-25-23(11-18(17)8-16)26-21-6-7-29-14-21/h1-5,8-9,11-12,19,21,27H,6-7,10,13-14H2,(H,25,26)/t19-,21?/m1/s1
InChIKeyQVRATPGEJAGGPM-YMBRHYMPSA-N
MW394.45 g/mol
LogP3.92
Rot. Bonds7

About (3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one

(3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one (PubChem CID 160532003) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one
PubChem CID160532003
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name(3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one
SMILESO=C(C[C@H](CO)c1cccc(F)c1)c1ccc2cnc(NC3CCOC3)cc2c1
InChIInChI=1S/C23H23FN2O3/c24-20-3-1-2-15(9-20)19(13-27)10-22(28)16-4-5-17-12-25-23(11-18(17)8-16)26-21-6-7-29-14-21/h1-5,8-9,11-12,19,21,27H,6-7,10,13-14H2,(H,25,26)/t19-,21?/m1/s1
InChIKeyQVRATPGEJAGGPM-YMBRHYMPSA-N
XLogP3.92
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one?
The IUPAC name of (3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one (CID 160532003) is (3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one is O=C(C[C@H](CO)c1cccc(F)c1)c1ccc2cnc(NC3CCOC3)cc2c1.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one?
The InChIKey is QVRATPGEJAGGPM-YMBRHYMPSA-N. The full InChI is InChI=1S/C23H23FN2O3/c24-20-3-1-2-15(9-20)19(13-27)10-22(28)16-4-5-17-12-25-23(11-18(17)8-16)26-21-6-7-29-14-21/h1-5,8-9,11-12,19,21,27H,6-7,10,13-14H2,(H,25,26)/t19-,21?/m1/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one?
(3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one has a molecular weight of 394.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one is sourced from PubChem (CID 160532003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).