tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate

C33H40FN3O5 — CID 90035036

About tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 90035036) has the molecular formula C33H40FN3O5 and a molecular weight of 577.70 g/mol. Its IUPAC name is tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate
• PubChem CID: 90035036
• Molecular Formula: C33H40FN3O5
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.30
• IUPAC Name: tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate
• SMILES: COc1ccc(Cn2c(=O)c3c(C)nccc3c3ccc(OCC(C)CC(C)(C)NC(=O)OC(C)(C)C)c(F)c32)cc1
• InChI: InChI=1S/C33H40FN3O5/c1-20(17-33(6,7)36-31(39)42-32(3,4)5)19-41-26-14-13-25-24-15-16-35-21(2)27(24)30(38)37(29(25)28(26)34)18-22-9-11-23(40-8)12-10-22/h9-16,20H,17-19H2,1-8H3,(H,36,39)
• InChIKey: BSAUUFNRCHRDGV-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate (CID 90035036) is tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate is COc1ccc(Cn2c(=O)c3c(C)nccc3c3ccc(OCC(C)CC(C)(C)NC(=O)OC(C)(C)C)c(F)c32)cc1.

What is the InChIKey of tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate?

The InChIKey is BSAUUFNRCHRDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O5/c1-20(17-33(6,7)36-31(39)42-32(3,4)5)19-41-26-14-13-25-24-15-16-35-21(2)27(24)30(38)37(29(25)28(26)34)18-22-9-11-23(40-8)12-10-22/h9-16,20H,17-19H2,1-8H3,(H,36,39).

What are the key properties of tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate?

tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 577.70 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[7-fluoro-6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 90035036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).