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

C20H16BrFN2O3 — CID 1045842

IUPAC6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H16BrFN2O3/c21-14-5-6-18-13(11-14)12-15(20(26)27-18)19(25)24-9-7-23(8-10-24)17-4-2-1-3-16(17)22/h1-6,11-12H,7-10H2
InChIKeyNSFVUNGTIDFZJL-UHFFFAOYSA-N
MW431.26 g/mol
LogP3.66
Rot. Bonds2

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

6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 1045842) has the molecular formula C20H16BrFN2O3 and a molecular weight of 431.26 g/mol. Its IUPAC name is 6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one
PubChem CID1045842
Molecular FormulaC20H16BrFN2O3
Molecular Weight431.26 g/mol
Exact Mass430.03
IUPAC Name6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H16BrFN2O3/c21-14-5-6-18-13(11-14)12-15(20(26)27-18)19(25)24-9-7-23(8-10-24)17-4-2-1-3-16(17)22/h1-6,11-12H,7-10H2
InChIKeyNSFVUNGTIDFZJL-UHFFFAOYSA-N
XLogP3.66
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one (CID 1045842) is 6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is NSFVUNGTIDFZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O3/c21-14-5-6-18-13(11-14)12-15(20(26)27-18)19(25)24-9-7-23(8-10-24)17-4-2-1-3-16(17)22/h1-6,11-12H,7-10H2.
What are the key properties of 6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one?
6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 431.26 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 1045842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).