methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate

C23H21FN4O3 — CID 146522210

IUPACmethyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C(C)C)n(-c2ccc(F)cc2)c2nc3cnn(C(C)=O)c3cc12
InChIInChI=1S/C23H21FN4O3/c1-13(2)22-17(9-10-21(30)31-4)18-11-20-19(12-25-28(20)14(3)29)26-23(18)27(22)16-7-5-15(24)6-8-16/h5-13H,1-4H3/b10-9+
InChIKeyZXFGGWWGAUSKEN-MDZDMXLPSA-N
MW420.44 g/mol
LogP4.48
Rot. Bonds4

About methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate

methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate (PubChem CID 146522210) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate
PubChem CID146522210
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Namemethyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C(C)C)n(-c2ccc(F)cc2)c2nc3cnn(C(C)=O)c3cc12
InChIInChI=1S/C23H21FN4O3/c1-13(2)22-17(9-10-21(30)31-4)18-11-20-19(12-25-28(20)14(3)29)26-23(18)27(22)16-7-5-15(24)6-8-16/h5-13H,1-4H3/b10-9+
InChIKeyZXFGGWWGAUSKEN-MDZDMXLPSA-N
XLogP4.48
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate (CID 146522210) is methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate is COC(=O)/C=C/c1c(C(C)C)n(-c2ccc(F)cc2)c2nc3cnn(C(C)=O)c3cc12.
What is the InChIKey of methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate?
The InChIKey is ZXFGGWWGAUSKEN-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-13(2)22-17(9-10-21(30)31-4)18-11-20-19(12-25-28(20)14(3)29)26-23(18)27(22)16-7-5-15(24)6-8-16/h5-13H,1-4H3/b10-9+.
What are the key properties of methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate?
methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate has a molecular weight of 420.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[10-acetyl-4-(4-fluorophenyl)-5-propan-2-yl-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]prop-2-enoate is sourced from PubChem (CID 146522210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).