4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide

C20H17BrClN3O2 — CID 46890650

IUPAC4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1cccc(Br)c1
InChIInChI=1S/C20H17BrClN3O2/c21-13-3-1-2-11(6-13)15-9-23-10-16(15)20(27)25-18-7-12-4-5-24-19(26)14(12)8-17(18)22/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27)
InChIKeyAGTUUZMFMGDKFY-UHFFFAOYSA-N
MW446.73 g/mol
LogP3.89
Rot. Bonds3

About 4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide

4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide (PubChem CID 46890650) has the molecular formula C20H17BrClN3O2 and a molecular weight of 446.73 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide
PubChem CID46890650
Molecular FormulaC20H17BrClN3O2
Molecular Weight446.73 g/mol
Exact Mass445.02
IUPAC Name4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1cccc(Br)c1
InChIInChI=1S/C20H17BrClN3O2/c21-13-3-1-2-11(6-13)15-9-23-10-16(15)20(27)25-18-7-12-4-5-24-19(26)14(12)8-17(18)22/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27)
InChIKeyAGTUUZMFMGDKFY-UHFFFAOYSA-N
XLogP3.89
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.73
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-pyridin-3-ylpyrrolidine-3-carboxamide
CID 46890049
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperazine-2-carboxamide
CID 59756671
(3S)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)piperidine-3-carboxamide
CID 59756651
2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)propanamide;benzene
CID 143649167
(3R,4S)-4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;4-(3-bromophenyl)pyrrolidine-3-carboxylic acid
CID 68969877
3-[(7-chloro-1-oxo-2H-isoquinolin-6-yl)amino]-3-oxo-2-phenylpropanoic acid
CID 59756559
2-(benzylamino)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)acetamide
CID 46890138
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide
CID 59756556
(3S,4R)-N-(7-methylnaphthalen-1-yl)-4-phenylpyrrolidine-3-carboxamide
CID 158761407
2-(3-bromophenyl)-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]cyclopropane-1-carboxamide
CID 49161237
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 59756654
(3R)-N-(1-chloroisoquinolin-5-yl)-4-phenylpyrrolidine-3-carboxamide
CID 166803737

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide (CID 46890650) is 4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide is O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide?
The InChIKey is AGTUUZMFMGDKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN3O2/c21-13-3-1-2-11(6-13)15-9-23-10-16(15)20(27)25-18-7-12-4-5-24-19(26)14(12)8-17(18)22/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27).
What are the key properties of 4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide?
4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 446.73 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46890650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).