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

C25H32FN3O4 — CID 90035215

IUPACtert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate
SMILESCc1nccc2c1c(=O)n(C)c1c(F)c(ON(C(=O)OC(C)(C)C)C(C)CC(C)C)ccc21
InChIInChI=1S/C25H32FN3O4/c1-14(2)13-15(3)29(24(31)32-25(5,6)7)33-19-10-9-18-17-11-12-27-16(4)20(17)23(30)28(8)22(18)21(19)26/h9-12,14-15H,13H2,1-8H3
InChIKeyKCVQYHDPZSRCHQ-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.50
Rot. Bonds5

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

tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate (PubChem CID 90035215) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate
PubChem CID90035215
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Nametert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate
SMILESCc1nccc2c1c(=O)n(C)c1c(F)c(ON(C(=O)OC(C)(C)C)C(C)CC(C)C)ccc21
InChIInChI=1S/C25H32FN3O4/c1-14(2)13-15(3)29(24(31)32-25(5,6)7)33-19-10-9-18-17-11-12-27-16(4)20(17)23(30)28(8)22(18)21(19)26/h9-12,14-15H,13H2,1-8H3
InChIKeyKCVQYHDPZSRCHQ-UHFFFAOYSA-N
XLogP5.50
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate (CID 90035215) is tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate is Cc1nccc2c1c(=O)n(C)c1c(F)c(ON(C(=O)OC(C)(C)C)C(C)CC(C)C)ccc21.
What is the InChIKey of tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate?
The InChIKey is KCVQYHDPZSRCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-14(2)13-15(3)29(24(31)32-25(5,6)7)33-19-10-9-18-17-11-12-27-16(4)20(17)23(30)28(8)22(18)21(19)26/h9-12,14-15H,13H2,1-8H3.
What are the key properties of tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate?
tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate has a molecular weight of 457.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-fluoro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-N-(4-methylpentan-2-yl)carbamate is sourced from PubChem (CID 90035215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).