(3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one

C23H24F2N2O4 — CID 153100848

IUPAC(3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one
SMILESC[C@@H](CO)Nc1cc2cc(C(=O)CC(CO)c3ccc(OC(F)F)cc3)ccc2cn1
InChIInChI=1S/C23H24F2N2O4/c1-14(12-28)27-22-10-18-8-16(2-3-17(18)11-26-22)21(30)9-19(13-29)15-4-6-20(7-5-15)31-23(24)25/h2-8,10-11,14,19,23,28-29H,9,12-13H2,1H3,(H,26,27)/t14-,19?/m0/s1
InChIKeyVRAPWVHZLDXCRT-KTQQKIMGSA-N
MW430.45 g/mol
LogP3.98
Rot. Bonds10

About (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one

(3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one (PubChem CID 153100848) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one
PubChem CID153100848
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name(3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one
SMILESC[C@@H](CO)Nc1cc2cc(C(=O)CC(CO)c3ccc(OC(F)F)cc3)ccc2cn1
InChIInChI=1S/C23H24F2N2O4/c1-14(12-28)27-22-10-18-8-16(2-3-17(18)11-26-22)21(30)9-19(13-29)15-4-6-20(7-5-15)31-23(24)25/h2-8,10-11,14,19,23,28-29H,9,12-13H2,1H3,(H,26,27)/t14-,19?/m0/s1
InChIKeyVRAPWVHZLDXCRT-KTQQKIMGSA-N
XLogP3.98
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-3-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinoline-6-carboxamide
CID 90003011
3-(2-hydroxyethylamino)-N-[2-hydroxy-1-(4-methoxyphenyl)ethyl]isoquinoline-6-carboxamide
CID 123365129
4-(difluoromethoxy)-N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-2,7-naphthyridin-3-yl]benzamide
CID 138587059
3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one
CID 158721596
4-(1-fluoroethoxy)-N-(6-penta-1,3,4-trien-2-ylisoquinolin-3-yl)benzamide
CID 176547335
N-[1-(4-chloro-3-fluorophenyl)-2-hydroxypropyl]-3-(2-hydroxyethylamino)isoquinoline-6-carboxamide
CID 144584465
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146857151
N-(5-chloropentan-2-yl)-4-(difluoromethoxy)benzamide
CID 114305939
(3R)-3-[[4-(difluoromethoxy)benzoyl]amino]butanoic acid
CID 9454173
2-[4-[4-(difluoromethoxy)phenyl]phenyl]propan-1-ol
CID 59930214
N-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-4-(1-fluoroethoxy)benzamide
CID 145392365
4-(difluoromethoxy)-N-(1-pyrazin-2-ylpropan-2-yl)benzamide
CID 90653962

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one?
The IUPAC name of (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one (CID 153100848) is (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one.
What is the SMILES notation for (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one?
The canonical SMILES for (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one is C[C@@H](CO)Nc1cc2cc(C(=O)CC(CO)c3ccc(OC(F)F)cc3)ccc2cn1.
What is the InChIKey of (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one?
The InChIKey is VRAPWVHZLDXCRT-KTQQKIMGSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-14(12-28)27-22-10-18-8-16(2-3-17(18)11-26-22)21(30)9-19(13-29)15-4-6-20(7-5-15)31-23(24)25/h2-8,10-11,14,19,23,28-29H,9,12-13H2,1H3,(H,26,27)/t14-,19?/m0/s1.
What are the key properties of (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one?
(3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one has a molecular weight of 430.45 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[3-[[(2S)-1-hydroxypropan-2-yl]amino]isoquinolin-6-yl]butan-1-one is sourced from PubChem (CID 153100848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).