tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate

C33H34ClFN6O3 — CID 153292298

About tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate (PubChem CID 153292298) has the molecular formula C33H34ClFN6O3 and a molecular weight of 617.13 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 153292298
• Molecular Formula: C33H34ClFN6O3
• Molecular Weight: 617.13 g/mol
• Exact Mass: 616.24
• IUPAC Name: tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C)ccnc2C(C)C)c1=O
• InChI: InChI=1S/C33H34ClFN6O3/c1-19(2)25-28(20(3)12-13-37-25)41-30-22(18-23(34)26(38-30)21-10-8-9-11-24(21)35)29(27(36-7)31(41)42)39-14-16-40(17-15-39)32(43)44-33(4,5)6/h8-13,18-19H,14-17H2,1-6H3
• InChIKey: VTKSWAWMVYVNRA-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 84.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.13
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate (CID 153292298) is tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate is [C-]#[N+]c1c(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C)ccnc2C(C)C)c1=O.

What is the InChIKey of tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is VTKSWAWMVYVNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN6O3/c1-19(2)25-28(20(3)12-13-37-25)41-30-22(18-23(34)26(38-30)21-10-8-9-11-24(21)35)29(27(36-7)31(41)42)39-14-16-40(17-15-39)32(43)44-33(4,5)6/h8-13,18-19H,14-17H2,1-6H3.

What are the key properties of tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 617.13 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-7-(2-fluorophenyl)-3-isocyano-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 153292298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).