N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

C25H31FN4O3 — CID 123498760

IUPACN-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)Nc1c(C)cccc1F)C(C)C
InChIInChI=1S/C25H31FN4O3/c1-14(2)20(28-23(31)16(4)27-5)25(33)30-13-17-10-6-7-11-18(17)22(30)24(32)29-21-15(3)9-8-12-19(21)26/h6-12,14,16,20,22,27H,13H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyDSXLSZKLOAGXRS-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.90
Rot. Bonds7

About N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 123498760) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID123498760
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC NameN-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)Nc1c(C)cccc1F)C(C)C
InChIInChI=1S/C25H31FN4O3/c1-14(2)20(28-23(31)16(4)27-5)25(33)30-13-17-10-6-7-11-18(17)22(30)24(32)29-21-15(3)9-8-12-19(21)26/h6-12,14,16,20,22,27H,13H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyDSXLSZKLOAGXRS-UHFFFAOYSA-N
XLogP2.90
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041381
N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 140681579
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 73294730
(1S)-N-(2,6-difluorophenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide;hydrochloride
CID 118252513
N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 140681586
2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-phenyl-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040899
(1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 73294732
(1S)-2-[2-cyclopentyl-2-[2-(methylamino)propanoylamino]acetyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
CID 118252507
(1S)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3-dihydroisoindole-1-carboxamide
CID 118252520
(1S)-N-(2,6-difluorophenyl)-2-[2-[2-(methylamino)propanoylamino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide;hydrochloride
CID 90040532
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 73295228
N-benzyl-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
CID 90041007

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (CID 123498760) is N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is CNC(C)C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)Nc1c(C)cccc1F)C(C)C.
What is the InChIKey of N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is DSXLSZKLOAGXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-14(2)20(28-23(31)16(4)27-5)25(33)30-13-17-10-6-7-11-18(17)22(30)24(32)29-21-15(3)9-8-12-19(21)26/h6-12,14,16,20,22,27H,13H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-methylphenyl)-2-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 123498760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).