6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one

C21H19BrN2O4 — CID 1043849

IUPAC6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one
SMILESCOc1ccccc1N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1
InChIInChI=1S/C21H19BrN2O4/c1-27-19-5-3-2-4-17(19)23-8-10-24(11-9-23)20(25)16-13-14-12-15(22)6-7-18(14)28-21(16)26/h2-7,12-13H,8-11H2,1H3
InChIKeyHZGVUFMPDSTKOB-UHFFFAOYSA-N
MW443.30 g/mol
LogP3.53
Rot. Bonds3

About 6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one

6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 1043849) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is 6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one
PubChem CID1043849
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one
SMILESCOc1ccccc1N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1
InChIInChI=1S/C21H19BrN2O4/c1-27-19-5-3-2-4-17(19)23-8-10-24(11-9-23)20(25)16-13-14-12-15(22)6-7-18(14)28-21(16)26/h2-7,12-13H,8-11H2,1H3
InChIKeyHZGVUFMPDSTKOB-UHFFFAOYSA-N
XLogP3.53
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzo[f]chromen-3-one
CID 19132811
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 986583
(6-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 17012799
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
CID 2223488
6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4001987
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899
(2-bromo-4-fluorophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9033985
4-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26534473
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234
6-bromo-3-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazine-1-carbonyl]chromen-2-one
CID 41233205

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one (CID 1043849) is 6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one is COc1ccccc1N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1.
What is the InChIKey of 6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is HZGVUFMPDSTKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4/c1-27-19-5-3-2-4-17(19)23-8-10-24(11-9-23)20(25)16-13-14-12-15(22)6-7-18(14)28-21(16)26/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one?
6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 443.30 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 1043849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).