tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate

C21H27BrFN5O3 — CID 58328539

IUPACtert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate
SMILESCc1nnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2Br)c1=O
InChIInChI=1S/C21H27BrFN5O3/c1-13-18(29)28(11-14-10-15(23)7-8-17(14)22)19(26-25-13)27-9-5-6-16(12-27)24-20(30)31-21(2,3)4/h7-8,10,16H,5-6,9,11-12H2,1-4H3,(H,24,30)/t16-/m1/s1
InChIKeySXFFBGRIRFSWTP-MRXNPFEDSA-N
MW496.38 g/mol
LogP3.39
Rot. Bonds4

About tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate (PubChem CID 58328539) has the molecular formula C21H27BrFN5O3 and a molecular weight of 496.38 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate
PubChem CID58328539
Molecular FormulaC21H27BrFN5O3
Molecular Weight496.38 g/mol
Exact Mass495.13
IUPAC Nametert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate
SMILESCc1nnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2Br)c1=O
InChIInChI=1S/C21H27BrFN5O3/c1-13-18(29)28(11-14-10-15(23)7-8-17(14)22)19(26-25-13)27-9-5-6-16(12-27)24-20(30)31-21(2,3)4/h7-8,10,16H,5-6,9,11-12H2,1-4H3,(H,24,30)/t16-/m1/s1
InChIKeySXFFBGRIRFSWTP-MRXNPFEDSA-N
XLogP3.39
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate (CID 58328539) is tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate is Cc1nnc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2Br)c1=O.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate?
The InChIKey is SXFFBGRIRFSWTP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27BrFN5O3/c1-13-18(29)28(11-14-10-15(23)7-8-17(14)22)19(26-25-13)27-9-5-6-16(12-27)24-20(30)31-21(2,3)4/h7-8,10,16H,5-6,9,11-12H2,1-4H3,(H,24,30)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate has a molecular weight of 496.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58328539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).