1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one

C20H17BrN2O3 — CID 78827001

IUPAC1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccccc1NCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C20H17BrN2O3/c21-14-7-8-15-13(10-20(25)26-18(15)11-14)12-22-16-4-1-2-5-17(16)23-9-3-6-19(23)24/h1-2,4-5,7-8,10-11,22H,3,6,9,12H2
InChIKeyRJKMWZVPKMOFPB-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.29
Rot. Bonds4

About 1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one

1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one (PubChem CID 78827001) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one
PubChem CID78827001
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccccc1NCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C20H17BrN2O3/c21-14-7-8-15-13(10-20(25)26-18(15)11-14)12-22-16-4-1-2-5-17(16)23-9-3-6-19(23)24/h1-2,4-5,7-8,10-11,22H,3,6,9,12H2
InChIKeyRJKMWZVPKMOFPB-UHFFFAOYSA-N
XLogP4.29
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 8967437
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132576
1-[2-(thiophen-3-ylmethylamino)phenyl]pyrrolidin-2-one
CID 28682000
1-[2-[(4-chlorophenyl)methylamino]phenyl]pyrrolidin-2-one
CID 41395637
1-[2-(pyridin-2-ylmethylamino)phenyl]pyrrolidin-2-one
CID 28682039
1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]pyrrolidin-2-one
CID 31984142
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-oxopyrrolidin-1-yl)anilino]acetamide
CID 26542953
1-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]pyrrolidin-2-one
CID 17399408
7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one
CID 78795243
1-[2-(4-methylsulfanylbutylamino)phenyl]pyrrolidin-2-one
CID 103087296
7-bromo-4-[[4-(propan-2-ylamino)piperidin-1-yl]methyl]chromen-2-one
CID 56569802
1-[2-[1-(5-bromofuran-2-yl)ethylamino]phenyl]pyrrolidin-2-one
CID 104652182

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one (CID 78827001) is 1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccccc1NCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of 1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one?
The InChIKey is RJKMWZVPKMOFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c21-14-7-8-15-13(10-20(25)26-18(15)11-14)12-22-16-4-1-2-5-17(16)23-9-3-6-19(23)24/h1-2,4-5,7-8,10-11,22H,3,6,9,12H2.
What are the key properties of 1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one?
1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one has a molecular weight of 413.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7-bromo-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 78827001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).