6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one

C20H19BrN3O4+ — CID 2223488

IUPAC6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
SMILESCOc1cc(Br)cc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc12
InChIInChI=1S/C20H18BrN3O4/c1-27-16-12-14(21)10-13-11-15(20(26)28-18(13)16)19(25)24-8-6-23(7-9-24)17-4-2-3-5-22-17/h2-5,10-12H,6-9H2,1H3/p+1
InChIKeyNMOWLZPXJNKWON-UHFFFAOYSA-O
MW445.29 g/mol
LogP2.34
Rot. Bonds3

About 6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one

6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one (PubChem CID 2223488) has the molecular formula C20H19BrN3O4+ and a molecular weight of 445.29 g/mol. Its IUPAC name is 6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
PubChem CID2223488
Molecular FormulaC20H19BrN3O4+
Molecular Weight445.29 g/mol
Exact Mass444.06
IUPAC Name6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
SMILESCOc1cc(Br)cc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc12
InChIInChI=1S/C20H18BrN3O4/c1-27-16-12-14(21)10-13-11-15(20(26)28-18(13)16)19(25)24-8-6-23(7-9-24)17-4-2-3-5-22-17/h2-5,10-12H,6-9H2,1H3/p+1
InChIKeyNMOWLZPXJNKWON-UHFFFAOYSA-O
XLogP2.34
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 52.34
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-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 25252556
6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one
CID 1043849
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
8-prop-2-enyl-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
CID 6969016
6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one
CID 72715692
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide
CID 2200526
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1288481
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
CID 1167270
6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one
CID 90516779

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one?
The IUPAC name of 6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one (CID 2223488) is 6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one?
The canonical SMILES for 6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one is COc1cc(Br)cc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(=O)oc12.
What is the InChIKey of 6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one?
The InChIKey is NMOWLZPXJNKWON-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18BrN3O4/c1-27-16-12-14(21)10-13-11-15(20(26)28-18(13)16)19(25)24-8-6-23(7-9-24)17-4-2-3-5-22-17/h2-5,10-12H,6-9H2,1H3/p+1.
What are the key properties of 6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one?
6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one has a molecular weight of 445.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 2223488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).