tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate

C29H37F2N3O7 — CID 155259008

About tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate

tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate (PubChem CID 155259008) has the molecular formula C29H37F2N3O7 and a molecular weight of 577.63 g/mol. Its IUPAC name is tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate
• PubChem CID: 155259008
• Molecular Formula: C29H37F2N3O7
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.26
• IUPAC Name: tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate
• SMILES: CCOC(=O)c1c(OC)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1C1CCC(C)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H37F2N3O7/c1-7-40-27(37)23-25(39-6)24(35)21(26(36)32-13-18-9-10-19(30)12-22(18)31)16-34(23)20-11-8-17(2)14-33(15-20)28(38)41-29(3,4)5/h9-10,12,16-17,20H,7-8,11,13-15H2,1-6H3,(H,32,36)
• InChIKey: YDQGRARRIIZYAD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate (CID 155259008) is tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate is CCOC(=O)c1c(OC)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1C1CCC(C)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate?

The InChIKey is YDQGRARRIIZYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O7/c1-7-40-27(37)23-25(39-6)24(35)21(26(36)32-13-18-9-10-19(30)12-22(18)31)16-34(23)20-11-8-17(2)14-33(15-20)28(38)41-29(3,4)5/h9-10,12,16-17,20H,7-8,11,13-15H2,1-6H3,(H,32,36).

What are the key properties of tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate?

tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate has a molecular weight of 577.63 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate is sourced from PubChem (CID 155259008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).