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

C20H18BrN3O4 — CID 2967551

IUPAC6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one
SMILESCOc1cc(Br)cc2cc(C(=O)N3CCN(c4ccccn4)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
InChIKeyNMOWLZPXJNKWON-UHFFFAOYSA-N
MW444.29 g/mol
LogP2.92
Rot. Bonds3

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

6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one (PubChem CID 2967551) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is 6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one
PubChem CID2967551
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one
SMILESCOc1cc(Br)cc2cc(C(=O)N3CCN(c4ccccn4)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
InChIKeyNMOWLZPXJNKWON-UHFFFAOYSA-N
XLogP2.92
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one?
The IUPAC name of 6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one (CID 2967551) is 6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one?
The canonical SMILES for 6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one is COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)oc12.
What is the InChIKey of 6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one?
The InChIKey is NMOWLZPXJNKWON-UHFFFAOYSA-N. 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.
What are the key properties of 6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one?
6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one has a molecular weight of 444.29 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 2967551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).