(3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H18FN3O4 — CID 125152045

IUPAC(3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)c1cc(N2CCNC2=O)ccc1F
InChIInChI=1S/C20H18FN3O4/c21-16-6-5-14(23-8-7-22-20(23)28)10-15(16)18(25)24-11-13-4-2-1-3-12(13)9-17(24)19(26)27/h1-6,10,17H,7-9,11H2,(H,22,28)(H,26,27)/t17-/m1/s1
InChIKeyMQVSHAFQWAXXTI-QGZVFWFLSA-N
MW383.38 g/mol
LogP2.01
Rot. Bonds3

About (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125152045) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125152045
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name(3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1C(=O)c1cc(N2CCNC2=O)ccc1F
InChIInChI=1S/C20H18FN3O4/c21-16-6-5-14(23-8-7-22-20(23)28)10-15(16)18(25)24-11-13-4-2-1-3-12(13)9-17(24)19(26)27/h1-6,10,17H,7-9,11H2,(H,22,28)(H,26,27)/t17-/m1/s1
InChIKeyMQVSHAFQWAXXTI-QGZVFWFLSA-N
XLogP2.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125151442
1-[3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 119634190
1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 120810556
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
1-[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]imidazolidin-2-one;hydrochloride
CID 119418180
4-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229675
2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]acetic acid
CID 119171429
(3R)-2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158579
1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256811
1-[4-fluoro-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 136526977
1-(2,5-difluorobenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107432918
1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-4-methyl-1,4-diazepan-5-one
CID 136554095

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125152045) is (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1C(=O)c1cc(N2CCNC2=O)ccc1F.
What is the InChIKey of (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is MQVSHAFQWAXXTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18FN3O4/c21-16-6-5-14(23-8-7-22-20(23)28)10-15(16)18(25)24-11-13-4-2-1-3-12(13)9-17(24)19(26)27/h1-6,10,17H,7-9,11H2,(H,22,28)(H,26,27)/t17-/m1/s1.
What are the key properties of (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125152045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).