prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate

C21H22BrFN4O2 — CID 123546953

IUPACprop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate
SMILESC=C(C)OC(=O)Nc1cc(C2=Cc3cnc(NC)cc3N(CC)C2)c(Br)cc1F
InChIInChI=1S/C21H22BrFN4O2/c1-5-27-11-14(6-13-10-25-20(24-4)9-19(13)27)15-7-18(17(23)8-16(15)22)26-21(28)29-12(2)3/h6-10H,2,5,11H2,1,3-4H3,(H,24,25)(H,26,28)
InChIKeyZSRLVWBTVODQSB-UHFFFAOYSA-N
MW461.34 g/mol
LogP5.49
Rot. Bonds5

About prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate

prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate (PubChem CID 123546953) has the molecular formula C21H22BrFN4O2 and a molecular weight of 461.34 g/mol. Its IUPAC name is prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate
PubChem CID123546953
Molecular FormulaC21H22BrFN4O2
Molecular Weight461.34 g/mol
Exact Mass460.09
IUPAC Nameprop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate
SMILESC=C(C)OC(=O)Nc1cc(C2=Cc3cnc(NC)cc3N(CC)C2)c(Br)cc1F
InChIInChI=1S/C21H22BrFN4O2/c1-5-27-11-14(6-13-10-25-20(24-4)9-19(13)27)15-7-18(17(23)8-16(15)22)26-21(28)29-12(2)3/h6-10H,2,5,11H2,1,3-4H3,(H,24,25)(H,26,28)
InChIKeyZSRLVWBTVODQSB-UHFFFAOYSA-N
XLogP5.49
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.34
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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1-[4-Bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl]-3-(3-fluorophenyl)urea
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1-(5-(7-Acetamido-1-ethyl-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-4-bromo-2-fluorophenyl)-3-phenylurea
CID 71585049
1-(4-Bromo-2-fluoro-5-(1-methyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)phenyl)-3-phenylurea
CID 71585075
1-(5-(7-Amino-1-ethyl-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-4-bromo-2-fluorophenyl)-3-phenylurea
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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate (CID 123546953) is prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate is C=C(C)OC(=O)Nc1cc(C2=Cc3cnc(NC)cc3N(CC)C2)c(Br)cc1F.
What is the InChIKey of prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate?
The InChIKey is ZSRLVWBTVODQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O2/c1-5-27-11-14(6-13-10-25-20(24-4)9-19(13)27)15-7-18(17(23)8-16(15)22)26-21(28)29-12(2)3/h6-10H,2,5,11H2,1,3-4H3,(H,24,25)(H,26,28).
What are the key properties of prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate?
prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate has a molecular weight of 461.34 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[4-bromo-5-[1-ethyl-7-(methylamino)-2H-1,6-naphthyridin-3-yl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 123546953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).