2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid

C26H21ClFN3O3 — CID 66587952

IUPAC2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)cc1Cl
InChIInChI=1S/C26H21ClFN3O3/c27-22-12-16(6-7-21(22)26(33)34)13-24(32)30-10-8-19-20-5-2-9-29-25(20)31(23(19)15-30)14-17-3-1-4-18(28)11-17/h1-7,9,11-12H,8,10,13-15H2,(H,33,34)
InChIKeyIDMPGWLYVAFVJO-UHFFFAOYSA-N
MW477.92 g/mol
LogP4.70
Rot. Bonds5

About 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid

2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid (PubChem CID 66587952) has the molecular formula C26H21ClFN3O3 and a molecular weight of 477.92 g/mol. Its IUPAC name is 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
PubChem CID66587952
Molecular FormulaC26H21ClFN3O3
Molecular Weight477.92 g/mol
Exact Mass477.13
IUPAC Name2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)cc1Cl
InChIInChI=1S/C26H21ClFN3O3/c27-22-12-16(6-7-21(22)26(33)34)13-24(32)30-10-8-19-20-5-2-9-29-25(20)31(23(19)15-30)14-17-3-1-4-18(28)11-17/h1-7,9,11-12H,8,10,13-15H2,(H,33,34)
InChIKeyIDMPGWLYVAFVJO-UHFFFAOYSA-N
XLogP4.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

example 31 (24) [WO2012005227]
CID 68050761
Aminoimidazo[1,2-a]pyridine deriv. 36
CID 5330622
4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 56597396
US9353113, Ref. Ex. 2
CID 56597529
3-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523011
4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523537
4-[4-[[(7-Chloro-2-ethylimidazo[1,2-a]pyridine-3-carbonyl)amino]methyl]phenyl]benzoic acid
CID 90683059
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid
CID 117964962
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
CID 117964978
4-[3-(2,6-Dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
CID 118142030
US10087188, Example 151
CID 121455552
US10087188, Example 133
CID 121455745

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid (CID 66587952) is 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid?
The InChIKey is IDMPGWLYVAFVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O3/c27-22-12-16(6-7-21(22)26(33)34)13-24(32)30-10-8-19-20-5-2-9-29-25(20)31(23(19)15-30)14-17-3-1-4-18(28)11-17/h1-7,9,11-12H,8,10,13-15H2,(H,33,34).
What are the key properties of 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid?
2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid has a molecular weight of 477.92 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 66587952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).