2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid

C31H42FN3O4 — CID 110071200

IUPAC2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid
SMILESCC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc21
InChIInChI=1S/C31H42FN3O4/c1-23(2)14-17-33-15-7-5-4-6-8-16-35(24(3)36)29-13-12-26(19-27(29)21-33)31(39)34(22-30(37)38)20-25-10-9-11-28(32)18-25/h9-13,18-19,23H,4-8,14-17,20-22H2,1-3H3,(H,37,38)
InChIKeyFLHXLDGIZYQLPT-UHFFFAOYSA-N
MW539.69 g/mol
LogP5.72
Rot. Bonds8

About 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid

2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid (PubChem CID 110071200) has the molecular formula C31H42FN3O4 and a molecular weight of 539.69 g/mol. Its IUPAC name is 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid
PubChem CID110071200
Molecular FormulaC31H42FN3O4
Molecular Weight539.69 g/mol
Exact Mass539.32
IUPAC Name2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid
SMILESCC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc21
InChIInChI=1S/C31H42FN3O4/c1-23(2)14-17-33-15-7-5-4-6-8-16-35(24(3)36)29-13-12-26(19-27(29)21-33)31(39)34(22-30(37)38)20-25-10-9-11-28(32)18-25/h9-13,18-19,23H,4-8,14-17,20-22H2,1-3H3,(H,37,38)
InChIKeyFLHXLDGIZYQLPT-UHFFFAOYSA-N
XLogP5.72
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid (CID 110071200) is 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid is CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N(CC(=O)O)Cc3cccc(F)c3)ccc21.
What is the InChIKey of 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid?
The InChIKey is FLHXLDGIZYQLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O4/c1-23(2)14-17-33-15-7-5-4-6-8-16-35(24(3)36)29-13-12-26(19-27(29)21-33)31(39)34(22-30(37)38)20-25-10-9-11-28(32)18-25/h9-13,18-19,23H,4-8,14-17,20-22H2,1-3H3,(H,37,38).
What are the key properties of 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid?
2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 539.69 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyl-10-(3-methylbutyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carbonyl]-[(3-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110071200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).