N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H22FN3O2 — CID 139009600

IUPACN-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCN(c2ccccc2F)C1)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C20H22FN3O2/c21-18-3-1-2-4-19(18)23-10-8-16(13-23)22-20(26)24-9-7-14-5-6-17(25)11-15(14)12-24/h1-6,11,16,25H,7-10,12-13H2,(H,22,26)
InChIKeyYWDWXJJXQVJWFE-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.88
Rot. Bonds2

About N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 139009600) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID139009600
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC NameN-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NC1CCN(c2ccccc2F)C1)N1CCc2ccc(O)cc2C1
InChIInChI=1S/C20H22FN3O2/c21-18-3-1-2-4-19(18)23-10-8-16(13-23)22-20(26)24-9-7-14-5-6-17(25)11-15(14)12-24/h1-6,11,16,25H,7-10,12-13H2,(H,22,26)
InChIKeyYWDWXJJXQVJWFE-UHFFFAOYSA-N
XLogP2.88
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 128683584
N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 139009596
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
(2R)-N-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 97249227
N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47048730
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide
CID 97076609
N-(2,2-diphenylethyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71940924
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 97055401
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
N-cyclopropyl-5-hydroxy-2,3-dihydroindole-1-carboxamide
CID 153363202
N-[(3S)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 95155812
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea
CID 166236117

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 139009600) is N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NC1CCN(c2ccccc2F)C1)N1CCc2ccc(O)cc2C1.
What is the InChIKey of N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YWDWXJJXQVJWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-18-3-1-2-4-19(18)23-10-8-16(13-23)22-20(26)24-9-7-14-5-6-17(25)11-15(14)12-24/h1-6,11,16,25H,7-10,12-13H2,(H,22,26).
What are the key properties of N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 355.41 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 139009600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).