(Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid

C25H27FN4O3 — CID 66587951

IUPAC(Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid
SMILESC/C=C(/CNC(C)C(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1)C(=O)O
InChIInChI=1S/C25H27FN4O3/c1-3-18(25(32)33)13-28-16(2)24(31)29-11-9-20-21-8-5-10-27-23(21)30(22(20)15-29)14-17-6-4-7-19(26)12-17/h3-8,10,12,16,28H,9,11,13-15H2,1-2H3,(H,32,33)/b18-3-
InChIKeyGXVNVQKQDGAPJU-ZUWFHJRGSA-N
MW450.51 g/mol
LogP3.12
Rot. Bonds7

About (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid

(Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid (PubChem CID 66587951) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid
PubChem CID66587951
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid
SMILESC/C=C(/CNC(C)C(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1)C(=O)O
InChIInChI=1S/C25H27FN4O3/c1-3-18(25(32)33)13-28-16(2)24(31)29-11-9-20-21-8-5-10-27-23(21)30(22(20)15-29)14-17-6-4-7-19(26)12-17/h3-8,10,12,16,28H,9,11,13-15H2,1-2H3,(H,32,33)/b18-3-
InChIKeyGXVNVQKQDGAPJU-ZUWFHJRGSA-N
XLogP3.12
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid?
The IUPAC name of (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid (CID 66587951) is (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid?
The canonical SMILES for (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid is C/C=C(/CNC(C)C(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1)C(=O)O.
What is the InChIKey of (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid?
The InChIKey is GXVNVQKQDGAPJU-ZUWFHJRGSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-3-18(25(32)33)13-28-16(2)24(31)29-11-9-20-21-8-5-10-27-23(21)30(22(20)15-29)14-17-6-4-7-19(26)12-17/h3-8,10,12,16,28H,9,11,13-15H2,1-2H3,(H,32,33)/b18-3-.
What are the key properties of (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid?
(Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid has a molecular weight of 450.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[[1-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-1-oxopropan-2-yl]amino]methyl]but-2-enoic acid is sourced from PubChem (CID 66587951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).