tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate

C18H20Cl2FN5O4 — CID 167497710

IUPACtert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c([N+](=O)[O-])c(Cl)nc3c(F)c(Cl)ncc23)CC1
InChIInChI=1S/C18H20Cl2FN5O4/c1-18(2,3)30-17(27)25-6-4-9(5-7-25)23-13-10-8-22-15(19)11(21)12(10)24-16(20)14(13)26(28)29/h8-9H,4-7H2,1-3H3,(H,23,24)
InChIKeyNKBLYACRPYFQBZ-UHFFFAOYSA-N
MW460.29 g/mol
LogP4.80
Rot. Bonds3

About tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 167497710) has the molecular formula C18H20Cl2FN5O4 and a molecular weight of 460.29 g/mol. Its IUPAC name is tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate
PubChem CID167497710
Molecular FormulaC18H20Cl2FN5O4
Molecular Weight460.29 g/mol
Exact Mass459.09
IUPAC Nametert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c([N+](=O)[O-])c(Cl)nc3c(F)c(Cl)ncc23)CC1
InChIInChI=1S/C18H20Cl2FN5O4/c1-18(2,3)30-17(27)25-6-4-9(5-7-25)23-13-10-8-22-15(19)11(21)12(10)24-16(20)14(13)26(28)29/h8-9H,4-7H2,1-3H3,(H,23,24)
InChIKeyNKBLYACRPYFQBZ-UHFFFAOYSA-N
XLogP4.80
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate (CID 167497710) is tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c([N+](=O)[O-])c(Cl)nc3c(F)c(Cl)ncc23)CC1.
What is the InChIKey of tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is NKBLYACRPYFQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2FN5O4/c1-18(2,3)30-17(27)25-6-4-9(5-7-25)23-13-10-8-22-15(19)11(21)12(10)24-16(20)14(13)26(28)29/h8-9H,4-7H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 460.29 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,7-dichloro-8-fluoro-3-nitro-1,6-naphthyridin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 167497710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).