tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate

C28H32Cl2FN5O5 — CID 166056625

IUPACtert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate
SMILESCC(C)c1ccccc1-n1c(=O)c([N+](=O)[O-])c(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2CCl)c2cc(F)c(Cl)nc21
InChIInChI=1S/C28H32Cl2FN5O5/c1-15(2)18-9-7-8-10-21(18)35-25-19(11-20(31)24(30)32-25)22(23(26(35)37)36(39)40)34-13-16(3)33(14-17(34)12-29)27(38)41-28(4,5)6/h7-11,15-17H,12-14H2,1-6H3/t16-,17+/m1/s1
InChIKeyFATJAGBJENVBLC-SJORKVTESA-N
MW608.50 g/mol
LogP6.26
Rot. Bonds5

About tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 166056625) has the molecular formula C28H32Cl2FN5O5 and a molecular weight of 608.50 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate
PubChem CID166056625
Molecular FormulaC28H32Cl2FN5O5
Molecular Weight608.50 g/mol
Exact Mass607.18
IUPAC Nametert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate
SMILESCC(C)c1ccccc1-n1c(=O)c([N+](=O)[O-])c(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2CCl)c2cc(F)c(Cl)nc21
InChIInChI=1S/C28H32Cl2FN5O5/c1-15(2)18-9-7-8-10-21(18)35-25-19(11-20(31)24(30)32-25)22(23(26(35)37)36(39)40)34-13-16(3)33(14-17(34)12-29)27(38)41-28(4,5)6/h7-11,15-17H,12-14H2,1-6H3/t16-,17+/m1/s1
InChIKeyFATJAGBJENVBLC-SJORKVTESA-N
XLogP6.26
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.50
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate (CID 166056625) is tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate is CC(C)c1ccccc1-n1c(=O)c([N+](=O)[O-])c(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2CCl)c2cc(F)c(Cl)nc21.
What is the InChIKey of tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is FATJAGBJENVBLC-SJORKVTESA-N. The full InChI is InChI=1S/C28H32Cl2FN5O5/c1-15(2)18-9-7-8-10-21(18)35-25-19(11-20(31)24(30)32-25)22(23(26(35)37)36(39)40)34-13-16(3)33(14-17(34)12-29)27(38)41-28(4,5)6/h7-11,15-17H,12-14H2,1-6H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 608.50 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-4-[7-chloro-6-fluoro-3-nitro-2-oxo-1-(2-propan-2-ylphenyl)-1,8-naphthyridin-4-yl]-5-(chloromethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166056625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).