2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H23FN2O4 — CID 120517829

IUPAC2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1F
InChIInChI=1S/C22H23FN2O4/c1-13(2)9-20(26)24-18-8-7-15(10-17(18)23)21(27)25-12-16-6-4-3-5-14(16)11-19(25)22(28)29/h3-8,10,13,19H,9,11-12H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyDGYBHKYZMXGDKO-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.46
Rot. Bonds5

About 2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 120517829) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID120517829
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1F
InChIInChI=1S/C22H23FN2O4/c1-13(2)9-20(26)24-18-8-7-15(10-17(18)23)21(27)25-12-16-6-4-3-5-14(16)11-19(25)22(28)29/h3-8,10,13,19H,9,11-12H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyDGYBHKYZMXGDKO-UHFFFAOYSA-N
XLogP3.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
N-[2-fluoro-4-[(2R)-2-(4-methoxybenzoyl)pyrrolidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 97079437
N-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
CID 120655767
1-[3-methyl-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355410
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid
CID 119367801
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-fluorophenyl]-3-methylbutanamide;hydrochloride
CID 119483613
(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132899

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 120517829) is 2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)CC(=O)Nc1ccc(C(=O)N2Cc3ccccc3CC2C(=O)O)cc1F.
What is the InChIKey of 2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is DGYBHKYZMXGDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-13(2)9-20(26)24-18-8-7-15(10-17(18)23)21(27)25-12-16-6-4-3-5-14(16)11-19(25)22(28)29/h3-8,10,13,19H,9,11-12H2,1-2H3,(H,24,26)(H,28,29).
What are the key properties of 2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 398.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 120517829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).