5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid

C25H38FN3O5 — CID 110068639

IUPAC5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid
SMILESCOCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCCC(=O)O)Cc2cc(F)ccc21
InChIInChI=1S/C25H38FN3O5/c1-19(2)16-27-11-5-13-28(23(30)7-4-8-25(32)33)17-20-15-21(26)9-10-22(20)29(14-6-12-27)24(31)18-34-3/h9-10,15,19H,4-8,11-14,16-18H2,1-3H3,(H,32,33)
InChIKeyKIKSBFSAOMUYLW-UHFFFAOYSA-N
MW479.59 g/mol
LogP3.14
Rot. Bonds8

About 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid

5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid (PubChem CID 110068639) has the molecular formula C25H38FN3O5 and a molecular weight of 479.59 g/mol. Its IUPAC name is 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid
PubChem CID110068639
Molecular FormulaC25H38FN3O5
Molecular Weight479.59 g/mol
Exact Mass479.28
IUPAC Name5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid
SMILESCOCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCCC(=O)O)Cc2cc(F)ccc21
InChIInChI=1S/C25H38FN3O5/c1-19(2)16-27-11-5-13-28(23(30)7-4-8-25(32)33)17-20-15-21(26)9-10-22(20)29(14-6-12-27)24(31)18-34-3/h9-10,15,19H,4-8,11-14,16-18H2,1-3H3,(H,32,33)
InChIKeyKIKSBFSAOMUYLW-UHFFFAOYSA-N
XLogP3.14
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

1-[14-fluoro-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068419
1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110068290
1-[14-fluoro-6-(2-methylpropyl)-10-(5-propyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methoxyethanone
CID 110068650
1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110075770
1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068428
1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068686
1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068423
3-(3-fluorophenoxy)-1-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]propan-1-one
CID 110074474
4-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]butanoic acid
CID 82260139
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
4-[[2-acetyl-10-(2-methylpropyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]amino]butanoic acid
CID 155993004
1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methoxyethanone
CID 110068252

Frequently Asked Questions

What is the IUPAC name of 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid (CID 110068639) is 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid is COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CCCC(=O)O)Cc2cc(F)ccc21.
What is the InChIKey of 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid?
The InChIKey is KIKSBFSAOMUYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN3O5/c1-19(2)16-27-11-5-13-28(23(30)7-4-8-25(32)33)17-20-15-21(26)9-10-22(20)29(14-6-12-27)24(31)18-34-3/h9-10,15,19H,4-8,11-14,16-18H2,1-3H3,(H,32,33).
What are the key properties of 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid?
5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid has a molecular weight of 479.59 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid is sourced from PubChem (CID 110068639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).