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

C23H24ClFN2O3 — CID 42653508

IUPACN-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)c(Cl)c2)C12CCCC2
InChIInChI=1S/C23H24ClFN2O3/c1-30-13-12-27-22(29)17-7-3-2-6-16(17)20(23(27)10-4-5-11-23)21(28)26-15-8-9-19(25)18(24)14-15/h2-3,6-9,14,20H,4-5,10-13H2,1H3,(H,26,28)
InChIKeyMYPKJLDNZYPJHC-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.62
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (PubChem CID 42653508) has the molecular formula C23H24ClFN2O3 and a molecular weight of 430.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
PubChem CID42653508
Molecular FormulaC23H24ClFN2O3
Molecular Weight430.91 g/mol
Exact Mass430.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)c(Cl)c2)C12CCCC2
InChIInChI=1S/C23H24ClFN2O3/c1-30-13-12-27-22(29)17-7-3-2-6-16(17)20(23(27)10-4-5-11-23)21(28)26-15-8-9-19(25)18(24)14-15/h2-3,6-9,14,20H,4-5,10-13H2,1H3,(H,26,28)
InChIKeyMYPKJLDNZYPJHC-UHFFFAOYSA-N
XLogP4.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-(2-methoxyethyl)-1-oxo-N-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39315414
(4R)-N-(4-acetamidophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29127733
(4S)-N-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29140021
(4S)-N-(2,4-dimethoxyphenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39337832
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557
(4S)-N-cyclopropyl-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 29136406
N-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42655162
N-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 51054698
(4S)-2-(2-methoxyethyl)-1-oxo-N-[(1S)-1-phenylethyl]spiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
CID 95859286
(4S)-2-(2-methoxyethyl)-N-(3-methyl-2-pyridinyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 39336892
methyl 3-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]propanoate
CID 42652018
N-(1H-benzimidazol-2-yl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide
CID 42653513

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide (CID 42653508) is N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(F)c(Cl)c2)C12CCCC2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
The InChIKey is MYPKJLDNZYPJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O3/c1-30-13-12-27-22(29)17-7-3-2-6-16(17)20(23(27)10-4-5-11-23)21(28)26-15-8-9-19(25)18(24)14-15/h2-3,6-9,14,20H,4-5,10-13H2,1H3,(H,26,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide has a molecular weight of 430.91 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxamide is sourced from PubChem (CID 42653508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).