methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate

C24H22ClFN4O3 — CID 146235231

IUPACmethyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate
SMILESC=CC(=O)N1CCN(c2nc(C)c(C(=O)OC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H22ClFN4O3/c1-4-19(31)29-9-11-30(12-10-29)23-16-13-17(25)21(15-7-5-6-8-18(15)26)28-22(16)20(14(2)27-23)24(32)33-3/h4-8,13H,1,9-12H2,2-3H3
InChIKeyXVSHUYFKMIJHEO-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.02
Rot. Bonds4

About methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate

methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate (PubChem CID 146235231) has the molecular formula C24H22ClFN4O3 and a molecular weight of 468.92 g/mol. Its IUPAC name is methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate
PubChem CID146235231
Molecular FormulaC24H22ClFN4O3
Molecular Weight468.92 g/mol
Exact Mass468.14
IUPAC Namemethyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate
SMILESC=CC(=O)N1CCN(c2nc(C)c(C(=O)OC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C24H22ClFN4O3/c1-4-19(31)29-9-11-30(12-10-29)23-16-13-17(25)21(15-7-5-6-8-18(15)26)28-22(16)20(14(2)27-23)24(32)33-3/h4-8,13H,1,9-12H2,2-3H3
InChIKeyXVSHUYFKMIJHEO-UHFFFAOYSA-N
XLogP4.02
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate?
The IUPAC name of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate (CID 146235231) is methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate?
The canonical SMILES for methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate is C=CC(=O)N1CCN(c2nc(C)c(C(=O)OC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate?
The InChIKey is XVSHUYFKMIJHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O3/c1-4-19(31)29-9-11-30(12-10-29)23-16-13-17(25)21(15-7-5-6-8-18(15)26)28-22(16)20(14(2)27-23)24(32)33-3/h4-8,13H,1,9-12H2,2-3H3.
What are the key properties of methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate?
methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate has a molecular weight of 468.92 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate is sourced from PubChem (CID 146235231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).