5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one

C22H21ClFN3O3 — CID 171561893

IUPAC5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(COc2cccc3c(NCc4ccccc4)cc(Cl)nc23)CN1CCF
InChIInChI=1S/C22H21ClFN3O3/c23-20-11-18(25-12-15-5-2-1-3-6-15)17-7-4-8-19(21(17)26-20)29-14-16-13-27(10-9-24)22(28)30-16/h1-8,11,16H,9-10,12-14H2,(H,25,26)
InChIKeyGJCNPBKGPKEEGD-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.67
Rot. Bonds8

About 5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one

5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one (PubChem CID 171561893) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one
PubChem CID171561893
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one
SMILESO=C1OC(COc2cccc3c(NCc4ccccc4)cc(Cl)nc23)CN1CCF
InChIInChI=1S/C22H21ClFN3O3/c23-20-11-18(25-12-15-5-2-1-3-6-15)17-7-4-8-19(21(17)26-20)29-14-16-13-27(10-9-24)22(28)30-16/h1-8,11,16H,9-10,12-14H2,(H,25,26)
InChIKeyGJCNPBKGPKEEGD-UHFFFAOYSA-N
XLogP4.67
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.67
H-Bond Donors ≤ 51
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 5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one (CID 171561893) is 5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one is O=C1OC(COc2cccc3c(NCc4ccccc4)cc(Cl)nc23)CN1CCF.
What is the InChIKey of 5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one?
The InChIKey is GJCNPBKGPKEEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c23-20-11-18(25-12-15-5-2-1-3-6-15)17-7-4-8-19(21(17)26-20)29-14-16-13-27(10-9-24)22(28)30-16/h1-8,11,16H,9-10,12-14H2,(H,25,26).
What are the key properties of 5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one?
5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one has a molecular weight of 429.88 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(benzylamino)-2-chloroquinolin-8-yl]oxymethyl]-3-(2-fluoroethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 171561893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).