methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate

C24H21FN4O3 — CID 156609997

IUPACmethyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2C3CCC2c2cnc(-c4ccc(F)cc4)nc2C3)cc1
InChIInChI=1S/C24H21FN4O3/c1-32-23(30)15-4-8-17(9-5-15)27-24(31)29-18-10-11-21(29)19-13-26-22(28-20(19)12-18)14-2-6-16(25)7-3-14/h2-9,13,18,21H,10-12H2,1H3,(H,27,31)
InChIKeyGBUMBMQJFRFVPL-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.36
Rot. Bonds3

About methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate

methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate (PubChem CID 156609997) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate
PubChem CID156609997
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Namemethyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2C3CCC2c2cnc(-c4ccc(F)cc4)nc2C3)cc1
InChIInChI=1S/C24H21FN4O3/c1-32-23(30)15-4-8-17(9-5-15)27-24(31)29-18-10-11-21(29)19-13-26-22(28-20(19)12-18)14-2-6-16(25)7-3-14/h2-9,13,18,21H,10-12H2,1H3,(H,27,31)
InChIKeyGBUMBMQJFRFVPL-UHFFFAOYSA-N
XLogP4.36
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate with MolForge

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Related Compounds

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Ethyl 13-(cyclohexylamino)-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
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Ethyl 13-anilino-3-methyl-3,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate (CID 156609997) is methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2C3CCC2c2cnc(-c4ccc(F)cc4)nc2C3)cc1.
What is the InChIKey of methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate?
The InChIKey is GBUMBMQJFRFVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-32-23(30)15-4-8-17(9-5-15)27-24(31)29-18-10-11-21(29)19-13-26-22(28-20(19)12-18)14-2-6-16(25)7-3-14/h2-9,13,18,21H,10-12H2,1H3,(H,27,31).
What are the key properties of methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate?
methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate has a molecular weight of 432.46 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate is sourced from PubChem (CID 156609997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).