(2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one

C19H11F6NO2 — CID 170403281

IUPAC(2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one
SMILESC#CCCN1C(=O)[C@H](C)Oc2cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)cc21
InChIInChI=1S/C19H11F6NO2/c1-3-4-5-26-11-6-9(10(20)7-12(11)28-8(2)19(26)27)13-14(21)16(23)18(25)17(24)15(13)22/h1,6-8H,4-5H2,2H3/t8-/m0/s1
InChIKeyNRAMLNQYFAXXOI-QMMMGPOBSA-N
MW399.29 g/mol
LogP4.33
Rot. Bonds3

About (2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one

(2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one (PubChem CID 170403281) has the molecular formula C19H11F6NO2 and a molecular weight of 399.29 g/mol. Its IUPAC name is (2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one
PubChem CID170403281
Molecular FormulaC19H11F6NO2
Molecular Weight399.29 g/mol
Exact Mass399.07
IUPAC Name(2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one
SMILESC#CCCN1C(=O)[C@H](C)Oc2cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)cc21
InChIInChI=1S/C19H11F6NO2/c1-3-4-5-26-11-6-9(10(20)7-12(11)28-8(2)19(26)27)13-14(21)16(23)18(25)17(24)15(13)22/h1,6-8H,4-5H2,2H3/t8-/m0/s1
InChIKeyNRAMLNQYFAXXOI-QMMMGPOBSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one (CID 170403281) is (2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one is C#CCCN1C(=O)[C@H](C)Oc2cc(F)c(-c3c(F)c(F)c(F)c(F)c3F)cc21.
What is the InChIKey of (2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one?
The InChIKey is NRAMLNQYFAXXOI-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H11F6NO2/c1-3-4-5-26-11-6-9(10(20)7-12(11)28-8(2)19(26)27)13-14(21)16(23)18(25)17(24)15(13)22/h1,6-8H,4-5H2,2H3/t8-/m0/s1.
What are the key properties of (2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one?
(2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one has a molecular weight of 399.29 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-but-3-ynyl-7-fluoro-2-methyl-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 170403281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).