N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide

C25H26FN3O4 — CID 110155539

IUPACN-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCc3ccccc3C2)co1
InChIInChI=1S/C25H26FN3O4/c1-15-27-21(14-32-15)25(31)28-20-12-22(33-19-8-4-7-18(26)11-19)24(30)23(20)29-10-9-16-5-2-3-6-17(16)13-29/h2-8,11,14,20,22-24,30H,9-10,12-13H2,1H3,(H,28,31)/t20-,22-,23+,24+/m1/s1
InChIKeyVFLSRIUZKYAMMS-AZOUXBGGSA-N
MW451.50 g/mol
LogP2.86
Rot. Bonds5

About N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide

N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide (PubChem CID 110155539) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide
PubChem CID110155539
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC NameN-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCc3ccccc3C2)co1
InChIInChI=1S/C25H26FN3O4/c1-15-27-21(14-32-15)25(31)28-20-12-22(33-19-8-4-7-18(26)11-19)24(30)23(20)29-10-9-16-5-2-3-6-17(16)13-29/h2-8,11,14,20,22-24,30H,9-10,12-13H2,1H3,(H,28,31)/t20-,22-,23+,24+/m1/s1
InChIKeyVFLSRIUZKYAMMS-AZOUXBGGSA-N
XLogP2.86
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide (CID 110155539) is N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)N[C@@H]2C[C@@H](Oc3cccc(F)c3)[C@H](O)[C@H]2N2CCc3ccccc3C2)co1.
What is the InChIKey of N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is VFLSRIUZKYAMMS-AZOUXBGGSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-15-27-21(14-32-15)25(31)28-20-12-22(33-19-8-4-7-18(26)11-19)24(30)23(20)29-10-9-16-5-2-3-6-17(16)13-29/h2-8,11,14,20,22-24,30H,9-10,12-13H2,1H3,(H,28,31)/t20-,22-,23+,24+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide?
N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-3-hydroxycyclopentyl]-2-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 110155539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).