(3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide

C20H15BrN2O4 — CID 39342440

IUPAC(3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2oc(=O)ccc2c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H15BrN2O4/c21-14-2-5-16(6-3-14)23-11-13(10-18(23)24)20(26)22-15-4-7-17-12(9-15)1-8-19(25)27-17/h1-9,13H,10-11H2,(H,22,26)/t13-/m0/s1
InChIKeyWOMYOKFEMWJJHW-ZDUSSCGKSA-N
MW427.25 g/mol
LogP3.55
Rot. Bonds3

About (3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide

(3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide (PubChem CID 39342440) has the molecular formula C20H15BrN2O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
PubChem CID39342440
Molecular FormulaC20H15BrN2O4
Molecular Weight427.25 g/mol
Exact Mass426.02
IUPAC Name(3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2oc(=O)ccc2c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H15BrN2O4/c21-14-2-5-16(6-3-14)23-11-13(10-18(23)24)20(26)22-15-4-7-17-12(9-15)1-8-19(25)27-17/h1-9,13H,10-11H2,(H,22,26)/t13-/m0/s1
InChIKeyWOMYOKFEMWJJHW-ZDUSSCGKSA-N
XLogP3.55
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.55
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

ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate
CID 42651426
(3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42571043
1-(2,4-difluorophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
CID 55978568
(3R)-1-(4-bromophenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39348541
(3R)-1-(4-bromophenyl)-N-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1366068
(3S)-1-(4-bromophenyl)-N-(4-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1286829
(3S)-1-(4-bromophenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1109935
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
CID 42651327
(3R)-1-(4-bromophenyl)-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124528847
1-(4-bromophenyl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2889867
(3S)-1-(4-bromophenyl)-N-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 7207517
(3S)-1-(4-bromophenyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1101181

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide (CID 39342440) is (3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide is O=C(Nc1ccc2oc(=O)ccc2c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide?
The InChIKey is WOMYOKFEMWJJHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H15BrN2O4/c21-14-2-5-16(6-3-14)23-11-13(10-18(23)24)20(26)22-15-4-7-17-12(9-15)1-8-19(25)27-17/h1-9,13H,10-11H2,(H,22,26)/t13-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide?
(3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 427.25 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 39342440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).