N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid

C49H62F3N5O11 — CID 50913235

IUPACN-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)C4COc6ccccc6O4)CCO5)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C47H61N5O9.C2HF3O2/c53-38-14-13-36(45-44(38)49-42(54)32-59-45)15-20-48-21-24-52(37-9-2-1-3-10-37)43(55)17-27-57-26-16-34-7-6-8-35(29-34)30-50-22-18-47(19-23-50)33-51(25-28-60-47)46(56)41-31-58-39-11-4-5-12-40(39)61-41;3-2(4,5)1(6)7/h4-8,11-14,29,37,41,48,53H,1-3,9-10,15-28,30-33H2,(H,49,54);(H,6,7)
InChIKeyIPDQJPDXTQMDHI-UHFFFAOYSA-N
MW954.05 g/mol
LogP5.33
Rot. Bonds16

About N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid

N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 50913235) has the molecular formula C49H62F3N5O11 and a molecular weight of 954.05 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID50913235
Molecular FormulaC49H62F3N5O11
Molecular Weight954.05 g/mol
Exact Mass953.44
IUPAC NameN-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)C4COc6ccccc6O4)CCO5)c3)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C47H61N5O9.C2HF3O2/c53-38-14-13-36(45-44(38)49-42(54)32-59-45)15-20-48-21-24-52(37-9-2-1-3-10-37)43(55)17-27-57-26-16-34-7-6-8-35(29-34)30-50-22-18-47(19-23-50)33-51(25-28-60-47)46(56)41-31-58-39-11-4-5-12-40(39)61-41;3-2(4,5)1(6)7/h4-8,11-14,29,37,41,48,53H,1-3,9-10,15-28,30-33H2,(H,49,54);(H,6,7)
InChIKeyIPDQJPDXTQMDHI-UHFFFAOYSA-N
XLogP5.33
TPSA188.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.05
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid (CID 50913235) is N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1COc2c(CCNCCN(C(=O)CCOCCc3cccc(CN4CCC5(CC4)CN(C(=O)C4COc6ccccc6O4)CCO5)c3)C3CCCCC3)ccc(O)c2N1.
What is the InChIKey of N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is IPDQJPDXTQMDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N5O9.C2HF3O2/c53-38-14-13-36(45-44(38)49-42(54)32-59-45)15-20-48-21-24-52(37-9-2-1-3-10-37)43(55)17-27-57-26-16-34-7-6-8-35(29-34)30-50-22-18-47(19-23-50)33-51(25-28-60-47)46(56)41-31-58-39-11-4-5-12-40(39)61-41;3-2(4,5)1(6)7/h4-8,11-14,29,37,41,48,53H,1-3,9-10,15-28,30-33H2,(H,49,54);(H,6,7).
What are the key properties of N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid?
N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 954.05 g/mol, XLogP of 5.33, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-[3-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 50913235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).