[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H25F2N3O4 — CID 162543066

IUPAC[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESN#C[C@H](COCc1ccccc1)NC(=O)C(CC(F)F)OC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H25F2N3O4/c25-22(26)12-21(33-24(31)29-11-10-18-8-4-5-9-19(18)14-29)23(30)28-20(13-27)16-32-15-17-6-2-1-3-7-17/h1-9,20-22H,10-12,14-16H2,(H,28,30)/t20-,21?/m1/s1
InChIKeyWNPNQSMMJYWCLT-VQCQRNETSA-N
MW457.48 g/mol
LogP3.43
Rot. Bonds9

About [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 162543066) has the molecular formula C24H25F2N3O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID162543066
Molecular FormulaC24H25F2N3O4
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESN#C[C@H](COCc1ccccc1)NC(=O)C(CC(F)F)OC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H25F2N3O4/c25-22(26)12-21(33-24(31)29-11-10-18-8-4-5-9-19(18)14-29)23(30)28-20(13-27)16-32-15-17-6-2-1-3-7-17/h1-9,20-22H,10-12,14-16H2,(H,28,30)/t20-,21?/m1/s1
InChIKeyWNPNQSMMJYWCLT-VQCQRNETSA-N
XLogP3.43
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10271889
[(1S)-2-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-1-(2,2-dimethylcyclopropyl)-2-oxoethyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10226552
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582083
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
CID 23589346
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 10138663
N-[4-[(2-phenylmethoxyacetyl)amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68753684
benzyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133059107
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857

Frequently Asked Questions

What is the IUPAC name of [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 162543066) is [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is N#C[C@H](COCc1ccccc1)NC(=O)C(CC(F)F)OC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WNPNQSMMJYWCLT-VQCQRNETSA-N. The full InChI is InChI=1S/C24H25F2N3O4/c25-22(26)12-21(33-24(31)29-11-10-18-8-4-5-9-19(18)14-29)23(30)28-20(13-27)16-32-15-17-6-2-1-3-7-17/h1-9,20-22H,10-12,14-16H2,(H,28,30)/t20-,21?/m1/s1.
What are the key properties of [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162543066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).