N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide

C22H24FN3O3 — CID 163968214

IUPACN-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide
SMILESO=C(N[C@H](CO)c1cccc(F)c1)C1C=Cc2cnc(NC3CCOC3)cc2C1
InChIInChI=1S/C22H24FN3O3/c23-18-3-1-2-14(9-18)20(12-27)26-22(28)15-4-5-16-11-24-21(10-17(16)8-15)25-19-6-7-29-13-19/h1-5,9-11,15,19-20,27H,6-8,12-13H2,(H,24,25)(H,26,28)/t15?,19?,20-/m1/s1
InChIKeySNRSJUYLZQEKHW-RGKRWLCDSA-N
MW397.45 g/mol
LogP2.46
Rot. Bonds6

About N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide

N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide (PubChem CID 163968214) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide
PubChem CID163968214
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC NameN-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide
SMILESO=C(N[C@H](CO)c1cccc(F)c1)C1C=Cc2cnc(NC3CCOC3)cc2C1
InChIInChI=1S/C22H24FN3O3/c23-18-3-1-2-14(9-18)20(12-27)26-22(28)15-4-5-16-11-24-21(10-17(16)8-15)25-19-6-7-29-13-19/h1-5,9-11,15,19-20,27H,6-8,12-13H2,(H,24,25)(H,26,28)/t15?,19?,20-/m1/s1
InChIKeySNRSJUYLZQEKHW-RGKRWLCDSA-N
XLogP2.46
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide with MolForge

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Related Compounds

(3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one
CID 160532003
N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
CID 145213516
N-[1-(3-fluorophenyl)propyl]oxolan-3-amine
CID 114871720
2-(cyclopropylamino)-2-(3-fluorophenyl)ethanol
CID 61055012
(3R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]oxolane-3-carboxamide
CID 96529069
N-[1-(3-fluorophenyl)-2,2-dimethylpropyl]oxolane-3-carboxamide
CID 71862058
N-[1-(3-fluorophenyl)-2-hydroxyethyl]-2-(2-methyl-1,3-oxazol-5-yl)acetamide
CID 154832763
4-(3-fluorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxane-4-carboxamide
CID 110001666
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
CID 129053322
[1-(3-fluorophenyl)-2-(oxolan-3-yl)ethyl]hydrazine
CID 105266099
(2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide
CID 97077207
1-(3-fluorophenyl)-N,N'-dimethyl-N'-(oxolan-3-yl)propane-1,3-diamine
CID 82744103

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide (CID 163968214) is N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide is O=C(N[C@H](CO)c1cccc(F)c1)C1C=Cc2cnc(NC3CCOC3)cc2C1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide?
The InChIKey is SNRSJUYLZQEKHW-RGKRWLCDSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-18-3-1-2-14(9-18)20(12-27)26-22(28)15-4-5-16-11-24-21(10-17(16)8-15)25-19-6-7-29-13-19/h1-5,9-11,15,19-20,27H,6-8,12-13H2,(H,24,25)(H,26,28)/t15?,19?,20-/m1/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide?
N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-3-(oxolan-3-ylamino)-5,6-dihydroisoquinoline-6-carboxamide is sourced from PubChem (CID 163968214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).