N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

C24H27FN2O3 — CID 51054698

IUPACN-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2cccc(F)c2)C12CCCC2
InChIInChI=1S/C24H27FN2O3/c1-30-14-13-27-23(29)20-10-3-2-9-19(20)21(24(27)11-4-5-12-24)22(28)26-16-17-7-6-8-18(25)15-17/h2-3,6-10,15,21H,4-5,11-14,16H2,1H3,(H,26,28)
InChIKeyAMYCNSWOCWZICE-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.64
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide

N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 51054698) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID51054698
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2cccc(F)c2)C12CCCC2
InChIInChI=1S/C24H27FN2O3/c1-30-14-13-27-23(29)20-10-3-2-9-19(20)21(24(27)11-4-5-12-24)22(28)26-16-17-7-6-8-18(25)15-17/h2-3,6-10,15,21H,4-5,11-14,16H2,1H3,(H,26,28)
InChIKeyAMYCNSWOCWZICE-UHFFFAOYSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 51054698) is N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)NCc2cccc(F)c2)C12CCCC2.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is AMYCNSWOCWZICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-30-14-13-27-23(29)20-10-3-2-9-19(20)21(24(27)11-4-5-12-24)22(28)26-16-17-7-6-8-18(25)15-17/h2-3,6-10,15,21H,4-5,11-14,16H2,1H3,(H,26,28).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 410.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 51054698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).