tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate

C21H23FN4O3 — CID 90320302

IUPACtert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate
SMILESCc1nc2nccc(CCc3ccc(NC(=O)OC(C)(C)C)c(F)c3)c2[nH]c1=O
InChIInChI=1S/C21H23FN4O3/c1-12-19(27)26-17-14(9-10-23-18(17)24-12)7-5-13-6-8-16(15(22)11-13)25-20(28)29-21(2,3)4/h6,8-11H,5,7H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyNNJNHFYLANEGIG-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate

tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate (PubChem CID 90320302) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate
PubChem CID90320302
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Nametert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate
SMILESCc1nc2nccc(CCc3ccc(NC(=O)OC(C)(C)C)c(F)c3)c2[nH]c1=O
InChIInChI=1S/C21H23FN4O3/c1-12-19(27)26-17-14(9-10-23-18(17)24-12)7-5-13-6-8-16(15(22)11-13)25-20(28)29-21(2,3)4/h6,8-11H,5,7H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyNNJNHFYLANEGIG-UHFFFAOYSA-N
XLogP3.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate (CID 90320302) is tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate is Cc1nc2nccc(CCc3ccc(NC(=O)OC(C)(C)C)c(F)c3)c2[nH]c1=O.
What is the InChIKey of tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate?
The InChIKey is NNJNHFYLANEGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-12-19(27)26-17-14(9-10-23-18(17)24-12)7-5-13-6-8-16(15(22)11-13)25-20(28)29-21(2,3)4/h6,8-11H,5,7H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate?
tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate has a molecular weight of 398.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-[2-(3-methyl-2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)ethyl]phenyl]carbamate is sourced from PubChem (CID 90320302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).