N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide

C30H36FN3O4 — CID 54618519

IUPACN-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21-,27-/m0/s1
InChIKeySOBUUYUTYHYENZ-IZVMNLJQSA-N
MW521.63 g/mol
LogP3.88
Rot. Bonds5

About N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide

N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide (PubChem CID 54618519) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
PubChem CID54618519
Molecular FormulaC30H36FN3O4
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC NameN-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21-,27-/m0/s1
InChIKeySOBUUYUTYHYENZ-IZVMNLJQSA-N
XLogP3.88
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?
The IUPAC name of N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide (CID 54618519) is N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CCCCC1.
What is the InChIKey of N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?
The InChIKey is SOBUUYUTYHYENZ-IZVMNLJQSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-20-17-34(21(2)19-35)30(37)25-15-22(13-14-23-9-7-8-12-26(23)31)16-32-28(25)38-27(20)18-33(3)29(36)24-10-5-4-6-11-24/h7-9,12,15-16,20-21,24,27,35H,4-6,10-11,17-19H2,1-3H3/t20-,21-,27-/m0/s1.
What are the key properties of N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide?
N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide has a molecular weight of 521.63 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 54618519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).