N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide

C20H22FNO3 — CID 164630176

IUPACN-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESO=C(NC[C@@H](CO)Cc1ccc(F)cc1)c1ccc2c(c1)CCOC2
InChIInChI=1S/C20H22FNO3/c21-19-5-1-14(2-6-19)9-15(12-23)11-22-20(24)17-3-4-18-13-25-8-7-16(18)10-17/h1-6,10,15,23H,7-9,11-13H2,(H,22,24)/t15-/m0/s1
InChIKeyIJIXEPWBEHCZQT-HNNXBMFYSA-N
MW343.40 g/mol
LogP2.48
Rot. Bonds6

About N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide

N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 164630176) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID164630176
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC NameN-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESO=C(NC[C@@H](CO)Cc1ccc(F)cc1)c1ccc2c(c1)CCOC2
InChIInChI=1S/C20H22FNO3/c21-19-5-1-14(2-6-19)9-15(12-23)11-22-20(24)17-3-4-18-13-25-8-7-16(18)10-17/h1-6,10,15,23H,7-9,11-13H2,(H,22,24)/t15-/m0/s1
InChIKeyIJIXEPWBEHCZQT-HNNXBMFYSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-{2-[4-(7-Fluoro-naphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461425
6-[2-(Hydroxymethyl)phenyl]isoquinolin-1(2h)-One
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methyl 2-fluoro-6-[3-fluoro-4-[[[(2S)-2-hydroxy-3-methylbutanoyl]amino]methyl]phenyl]benzoate
CID 44455148
1-{2-[4-(6-Fluoro-naphthalen-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-ethyl}-isochroman-6-carboxylic acid amide
CID 44461416
Methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
N-[4-(4-benzylpiperidin-1-yl)butyl]-4-(hydroxymethyl)benzamide
CID 156010802
2,6-difluoro-N-[2-hydroxy-2-(2-naphthyl)ethyl]benzenecarboxamide
CID 3544778
US8609678, 4-(2-(4-fluorophenyl)tetrahydrofuran-2-yl)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide [149]
CID 87343059
Methyl 2-(4-(1-acetamidoethyl)benzyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 118940227
(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 46903253
(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10-(methylaminomethyl)-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 46903255
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-fluorobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide (CID 164630176) is N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide is O=C(NC[C@@H](CO)Cc1ccc(F)cc1)c1ccc2c(c1)CCOC2.
What is the InChIKey of N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is IJIXEPWBEHCZQT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FNO3/c21-19-5-1-14(2-6-19)9-15(12-23)11-22-20(24)17-3-4-18-13-25-8-7-16(18)10-17/h1-6,10,15,23H,7-9,11-13H2,(H,22,24)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 343.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 164630176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).