6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one

C21H21ClN2O3 — CID 5389374

IUPAC6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
SMILESCN1CCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)CC1
InChIInChI=1S/C21H21ClN2O3/c1-23-7-9-24(10-8-23)13-17-20(26)18(22)11-16-15(12-19(25)27-21(16)17)14-5-3-2-4-6-14/h2-6,11-12,26H,7-10,13H2,1H3
InChIKeyXFBSPFIQPJJIEQ-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.57
Rot. Bonds3

About 6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one

6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one (PubChem CID 5389374) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
PubChem CID5389374
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
SMILESCN1CCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)CC1
InChIInChI=1S/C21H21ClN2O3/c1-23-7-9-24(10-8-23)13-17-20(26)18(22)11-16-15(12-19(25)27-21(16)17)14-5-3-2-4-6-14/h2-6,11-12,26H,7-10,13H2,1H3
InChIKeyXFBSPFIQPJJIEQ-UHFFFAOYSA-N
XLogP3.57
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one (CID 5389374) is 6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one is CN1CCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)CC1.
What is the InChIKey of 6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one?
The InChIKey is XFBSPFIQPJJIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-23-7-9-24(10-8-23)13-17-20(26)18(22)11-16-15(12-19(25)27-21(16)17)14-5-3-2-4-6-14/h2-6,11-12,26H,7-10,13H2,1H3.
What are the key properties of 6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one?
6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one has a molecular weight of 384.86 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one is sourced from PubChem (CID 5389374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).