benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium

C39H34FN4O3S+ — CID 90303323

IUPACbenzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium
SMILESCOc1ccc([N+](Cc2ccccc2)(C2=N[C@H](CF)C[C@@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)O2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H34FN4O3S/c1-39(37-21-29(27-48-37)9-11-31-12-10-30(24-41)25-42-31)22-32(23-40)43-38(47-39)44(26-28-7-5-4-6-8-28,33-13-17-35(45-2)18-14-33)34-15-19-36(46-3)20-16-34/h4-8,10,12-21,25,27,32H,22-23,26H2,1-3H3/q+1/t32-,39-/m0/s1
InChIKeyZSUKMPMRHULRMU-GSSDHLSPSA-N
MW657.79 g/mol
LogP8.30
Rot. Bonds8

About benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium

benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium (PubChem CID 90303323) has the molecular formula C39H34FN4O3S+ and a molecular weight of 657.79 g/mol. Its IUPAC name is benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium.

Molecular Properties

Compound Namebenzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium
PubChem CID90303323
Molecular FormulaC39H34FN4O3S+
Molecular Weight657.79 g/mol
Exact Mass657.23
IUPAC Namebenzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium
SMILESCOc1ccc([N+](Cc2ccccc2)(C2=N[C@H](CF)C[C@@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)O2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H34FN4O3S/c1-39(37-21-29(27-48-37)9-11-31-12-10-30(24-41)25-42-31)22-32(23-40)43-38(47-39)44(26-28-7-5-4-6-8-28,33-13-17-35(45-2)18-14-33)34-15-19-36(46-3)20-16-34/h4-8,10,12-21,25,27,32H,22-23,26H2,1-3H3/q+1/t32-,39-/m0/s1
InChIKeyZSUKMPMRHULRMU-GSSDHLSPSA-N
XLogP8.30
TPSA76.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.79
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium?
The IUPAC name of benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium (CID 90303323) is benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium.
What is the SMILES notation for benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium?
The canonical SMILES for benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium is COc1ccc([N+](Cc2ccccc2)(C2=N[C@H](CF)C[C@@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)O2)c2ccc(OC)cc2)cc1.
What is the InChIKey of benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium?
The InChIKey is ZSUKMPMRHULRMU-GSSDHLSPSA-N. The full InChI is InChI=1S/C39H34FN4O3S/c1-39(37-21-29(27-48-37)9-11-31-12-10-30(24-41)25-42-31)22-32(23-40)43-38(47-39)44(26-28-7-5-4-6-8-28,33-13-17-35(45-2)18-14-33)34-15-19-36(46-3)20-16-34/h4-8,10,12-21,25,27,32H,22-23,26H2,1-3H3/q+1/t32-,39-/m0/s1.
What are the key properties of benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium?
benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium has a molecular weight of 657.79 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4S,6S)-6-[4-[2-(5-cyano-2-pyridinyl)ethynyl]thiophen-2-yl]-4-(fluoromethyl)-6-methyl-4,5-dihydro-1,3-oxazin-2-yl]-bis(4-methoxyphenyl)azanium is sourced from PubChem (CID 90303323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).