(2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C27H28BrF2N3O4 — CID 168831839

IUPAC(2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCCCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccc(F)c(F)c1O)[C@@H](CCBr)N(C)C2=O
InChIInChI=1S/C27H28BrF2N3O4/c1-3-4-16-37-26-20(34)13-15-32-24(26)27(36)31(2)21(12-14-28)33(32)23(17-8-6-5-7-9-17)18-10-11-19(29)22(30)25(18)35/h5-11,13,15,21,23,35H,3-4,12,14,16H2,1-2H3/t21-,23?/m0/s1
InChIKeyOMDLWOHVGVVDQM-BBQAJUCSSA-N
MW576.44 g/mol
LogP4.94
Rot. Bonds9

About (2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

(2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 168831839) has the molecular formula C27H28BrF2N3O4 and a molecular weight of 576.44 g/mol. Its IUPAC name is (2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name(2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID168831839
Molecular FormulaC27H28BrF2N3O4
Molecular Weight576.44 g/mol
Exact Mass575.12
IUPAC Name(2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCCCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccc(F)c(F)c1O)[C@@H](CCBr)N(C)C2=O
InChIInChI=1S/C27H28BrF2N3O4/c1-3-4-16-37-26-20(34)13-15-32-24(26)27(36)31(2)21(12-14-28)33(32)23(17-8-6-5-7-9-17)18-10-11-19(29)22(30)25(18)35/h5-11,13,15,21,23,35H,3-4,12,14,16H2,1-2H3/t21-,23?/m0/s1
InChIKeyOMDLWOHVGVVDQM-BBQAJUCSSA-N
XLogP4.94
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of (2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 168831839) is (2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for (2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for (2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CCCCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccc(F)c(F)c1O)[C@@H](CCBr)N(C)C2=O.
What is the InChIKey of (2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is OMDLWOHVGVVDQM-BBQAJUCSSA-N. The full InChI is InChI=1S/C27H28BrF2N3O4/c1-3-4-16-37-26-20(34)13-15-32-24(26)27(36)31(2)21(12-14-28)33(32)23(17-8-6-5-7-9-17)18-10-11-19(29)22(30)25(18)35/h5-11,13,15,21,23,35H,3-4,12,14,16H2,1-2H3/t21-,23?/m0/s1.
What are the key properties of (2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
(2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 576.44 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromoethyl)-5-butoxy-1-[(3,4-difluoro-2-hydroxyphenyl)-phenylmethyl]-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 168831839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).