tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate

C26H34FN3O5 — CID 90069420

About tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate (PubChem CID 90069420) has the molecular formula C26H34FN3O5 and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
• PubChem CID: 90069420
• Molecular Formula: C26H34FN3O5
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.25
• IUPAC Name: tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
• SMILES: Cc1nccc2c1c(=O)n(C)c1cc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OCF)cc21
• InChI: InChI=1S/C26H34FN3O5/c1-15(2)10-17(29-25(32)35-26(4,5)6)13-33-22-12-20-19(11-21(22)34-14-27)18-8-9-28-16(3)23(18)24(31)30(20)7/h8-9,11-12,15,17H,10,13-14H2,1-7H3,(H,29,32)/t17-/m0/s1
• InChIKey: POGPXUMZBCODAY-KRWDZBQOSA-N
• XLogP: 5.02
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	5.02
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-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate (CID 90069420) is tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate is Cc1nccc2c1c(=O)n(C)c1cc(OC[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OCF)cc21.

What is the InChIKey of tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

The InChIKey is POGPXUMZBCODAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H34FN3O5/c1-15(2)10-17(29-25(32)35-26(4,5)6)13-33-22-12-20-19(11-21(22)34-14-27)18-8-9-28-16(3)23(18)24(31)30(20)7/h8-9,11-12,15,17H,10,13-14H2,1-7H3,(H,29,32)/t17-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate has a molecular weight of 487.57 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[9-(fluoromethoxy)-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 90069420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).