(E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid

C23H22FN3O3 — CID 66588153

IUPAC(E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid
SMILESO=C(O)/C=C/CCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1
InChIInChI=1S/C23H22FN3O3/c24-17-6-3-5-16(13-17)14-27-20-15-26(21(28)8-1-2-9-22(29)30)12-10-18(20)19-7-4-11-25-23(19)27/h2-7,9,11,13H,1,8,10,12,14-15H2,(H,29,30)/b9-2+
InChIKeyLKRBTRUVAKKHKI-XNWCZRBMSA-N
MW407.45 g/mol
LogP3.53
Rot. Bonds6

About (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid

(E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid (PubChem CID 66588153) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid
PubChem CID66588153
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name(E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid
SMILESO=C(O)/C=C/CCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1
InChIInChI=1S/C23H22FN3O3/c24-17-6-3-5-16(13-17)14-27-20-15-26(21(28)8-1-2-9-22(29)30)12-10-18(20)19-7-4-11-25-23(19)27/h2-7,9,11,13H,1,8,10,12,14-15H2,(H,29,30)/b9-2+
InChIKeyLKRBTRUVAKKHKI-XNWCZRBMSA-N
XLogP3.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid?
The IUPAC name of (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid (CID 66588153) is (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid.
What is the SMILES notation for (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid?
The canonical SMILES for (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid is O=C(O)/C=C/CCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1.
What is the InChIKey of (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid?
The InChIKey is LKRBTRUVAKKHKI-XNWCZRBMSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-17-6-3-5-16(13-17)14-27-20-15-26(21(28)8-1-2-9-22(29)30)12-10-18(20)19-7-4-11-25-23(19)27/h2-7,9,11,13H,1,8,10,12,14-15H2,(H,29,30)/b9-2+.
What are the key properties of (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid?
(E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid has a molecular weight of 407.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-6-oxohex-2-enoic acid is sourced from PubChem (CID 66588153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).