tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate

C21H23ClN2O3 — CID 164562959

IUPACtert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccc(Cl)nc2CC1CCc1ccccc1
InChIInChI=1S/C21H23ClN2O3/c1-21(2,3)27-20(26)24-15(10-9-14-7-5-4-6-8-14)13-17-16(19(24)25)11-12-18(22)23-17/h4-8,11-12,15H,9-10,13H2,1-3H3
InChIKeyMFMPWJIWFZSHHR-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate

tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate (PubChem CID 164562959) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate
PubChem CID164562959
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Nametert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccc(Cl)nc2CC1CCc1ccccc1
InChIInChI=1S/C21H23ClN2O3/c1-21(2,3)27-20(26)24-15(10-9-14-7-5-4-6-8-14)13-17-16(19(24)25)11-12-18(22)23-17/h4-8,11-12,15H,9-10,13H2,1-3H3
InChIKeyMFMPWJIWFZSHHR-UHFFFAOYSA-N
XLogP4.67
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate (CID 164562959) is tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1C(=O)c2ccc(Cl)nc2CC1CCc1ccccc1.
What is the InChIKey of tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is MFMPWJIWFZSHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-21(2,3)27-20(26)24-15(10-9-14-7-5-4-6-8-14)13-17-16(19(24)25)11-12-18(22)23-17/h4-8,11-12,15H,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate?
tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 386.88 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 164562959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).