tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate

C24H30FN3O4 — CID 123504189

IUPACtert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)CC(COc1ccc2c3c(F)cncc3c(=O)n(C)c2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30FN3O4/c1-14(2)9-15(27-23(30)32-24(3,4)5)13-31-16-7-8-17-20(10-16)28(6)22(29)18-11-26-12-19(25)21(17)18/h7-8,10-12,14-15H,9,13H2,1-6H3,(H,27,30)
InChIKeyLAQXTKRATKTXAE-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.54
Rot. Bonds6

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

tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate (PubChem CID 123504189) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
PubChem CID123504189
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Nametert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
SMILESCC(C)CC(COc1ccc2c3c(F)cncc3c(=O)n(C)c2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30FN3O4/c1-14(2)9-15(27-23(30)32-24(3,4)5)13-31-16-7-8-17-20(10-16)28(6)22(29)18-11-26-12-19(25)21(17)18/h7-8,10-12,14-15H,9,13H2,1-6H3,(H,27,30)
InChIKeyLAQXTKRATKTXAE-UHFFFAOYSA-N
XLogP4.54
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 86710415
tert-butyl N-[(2S)-1-(2-acetamido-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 86710350
8-(2-amino-2,4-dimethylpentoxy)-1-fluoro-6-methylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-2,4-dimethylpentan-2-yl]carbamate
CID 160788030
tert-butyl N-[(2S)-4-methyl-1-(5-oxo-6-propan-2-ylbenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
CID 86710313
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
tert-butyl N-[4-methyl-1-(4,6,9-trimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxypentan-2-yl]carbamate
CID 123468016
tert-butyl N-[(2S)-1-[6-[(4-methoxyphenyl)methyl]-4-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 86710427
8-[(2S)-2-amino-4-methylpentoxy]-4,6-dimethyl-9-(1,3-oxazol-5-yl)benzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-[4,6-dimethyl-9-(1,3-oxazol-5-yl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamate
CID 158465114
tert-butyl N-[(2S)-1-[4-(2-amino-4-pyridinyl)-2-fluorophenoxy]-4-methylpentan-2-yl]carbamate
CID 140845652
8-[(2S)-2-amino-4-methylpentoxy]-7-chloro-4,6-dimethylbenzo[c][2,7]naphthyridin-5-one;tert-butyl N-[(2S)-1-(7-chloro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;tert-butyl N-[(2S)-1-(9-chloro-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 160797771
tert-butyl N-[(2S)-1-(7,9-dichloro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate;methyl 4-chloropyridine-3-carboxylate
CID 159182612
tert-butyl N-[(2S)-4-methyl-1-[4-(2-methyl-4-pyridinyl)-2-(1,2-oxazol-5-yl)phenoxy]pentan-2-yl]carbamate
CID 118429657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate (CID 123504189) is tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate is CC(C)CC(COc1ccc2c3c(F)cncc3c(=O)n(C)c2c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate?
The InChIKey is LAQXTKRATKTXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-14(2)9-15(27-23(30)32-24(3,4)5)13-31-16-7-8-17-20(10-16)28(6)22(29)18-11-26-12-19(25)21(17)18/h7-8,10-12,14-15H,9,13H2,1-6H3,(H,27,30).
What are the key properties of tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate?
tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate has a molecular weight of 443.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-fluoro-6-methyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 123504189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).