8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one

C25H22ClFN2O3 — CID 166111465

IUPAC8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2CO)c2oc(-c3ccccc3F)c(C)c(=O)c2c1
InChIInChI=1S/C25H22ClFN2O3/c1-13-10-17(15(3)28-20-8-9-22(26)29-21(20)12-30)25-18(11-13)23(31)14(2)24(32-25)16-6-4-5-7-19(16)27/h4-11,15,28,30H,12H2,1-3H3
InChIKeyIMRXXKNHAAFEQL-UHFFFAOYSA-N
MW452.91 g/mol
LogP5.93
Rot. Bonds5

About 8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one

8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one (PubChem CID 166111465) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is 8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one.

Molecular Properties

Compound Name8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one
PubChem CID166111465
Molecular FormulaC25H22ClFN2O3
Molecular Weight452.91 g/mol
Exact Mass452.13
IUPAC Name8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2CO)c2oc(-c3ccccc3F)c(C)c(=O)c2c1
InChIInChI=1S/C25H22ClFN2O3/c1-13-10-17(15(3)28-20-8-9-22(26)29-21(20)12-30)25-18(11-13)23(31)14(2)24(32-25)16-6-4-5-7-19(16)27/h4-11,15,28,30H,12H2,1-3H3
InChIKeyIMRXXKNHAAFEQL-UHFFFAOYSA-N
XLogP5.93
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.91
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one?
The IUPAC name of 8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one (CID 166111465) is 8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one.
What is the SMILES notation for 8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one?
The canonical SMILES for 8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one is Cc1cc(C(C)Nc2ccc(Cl)nc2CO)c2oc(-c3ccccc3F)c(C)c(=O)c2c1.
What is the InChIKey of 8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one?
The InChIKey is IMRXXKNHAAFEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c1-13-10-17(15(3)28-20-8-9-22(26)29-21(20)12-30)25-18(11-13)23(31)14(2)24(32-25)16-6-4-5-7-19(16)27/h4-11,15,28,30H,12H2,1-3H3.
What are the key properties of 8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one?
8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one has a molecular weight of 452.91 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[6-chloro-2-(hydroxymethyl)-3-pyridinyl]amino]ethyl]-2-(2-fluorophenyl)-3,6-dimethylchromen-4-one is sourced from PubChem (CID 166111465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).