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

C27H23F2N3O4 — CID 56597978

IUPAC4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CC(=O)N2CCc3c(n(Cc4cc(F)cc(F)c4)c4ncccc34)C2)ccc1C(=O)O
InChIInChI=1S/C27H23F2N3O4/c1-36-24-11-16(4-5-22(24)27(34)35)12-25(33)31-8-6-20-21-3-2-7-30-26(21)32(23(20)15-31)14-17-9-18(28)13-19(29)10-17/h2-5,7,9-11,13H,6,8,12,14-15H2,1H3,(H,34,35)
InChIKeyNAORMVWYSGLIBM-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.20
Rot. Bonds6

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

4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid (PubChem CID 56597978) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid
PubChem CID56597978
Molecular FormulaC27H23F2N3O4
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC Name4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid
SMILESCOc1cc(CC(=O)N2CCc3c(n(Cc4cc(F)cc(F)c4)c4ncccc34)C2)ccc1C(=O)O
InChIInChI=1S/C27H23F2N3O4/c1-36-24-11-16(4-5-22(24)27(34)35)12-25(33)31-8-6-20-21-3-2-7-30-26(21)32(23(20)15-31)14-17-9-18(28)13-19(29)10-17/h2-5,7,9-11,13H,6,8,12,14-15H2,1H3,(H,34,35)
InChIKeyNAORMVWYSGLIBM-UHFFFAOYSA-N
XLogP4.20
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-methyl-4-[2-oxo-2-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468534
2-ethoxy-4-[2-oxo-2-[8-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468763
2-methyl-4-[2-oxo-2-[8-[[3-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468578
2-methyl-4-[2-oxo-2-[8-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethyl]benzoic acid
CID 121468646
2-methyl-4-[2-[8-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]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 121468652
5-[2-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]pyridine-2-carboxylic acid
CID 121468607
ethyl 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-enoate
CID 77149218
2,2-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
CID 121468640
3,3-dimethyl-6-oxo-6-[8-[[4-(trifluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]hexanoic acid
CID 121468562
4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carbaldehyde
CID 87061045
6-[8-[(3-ethylphenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanoic acid
CID 121468664
6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal
CID 87061050

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid (CID 56597978) is 4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid is COc1cc(CC(=O)N2CCc3c(n(Cc4cc(F)cc(F)c4)c4ncccc34)C2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid?
The InChIKey is NAORMVWYSGLIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c1-36-24-11-16(4-5-22(24)27(34)35)12-25(33)31-8-6-20-21-3-2-7-30-26(21)32(23(20)15-31)14-17-9-18(28)13-19(29)10-17/h2-5,7,9-11,13H,6,8,12,14-15H2,1H3,(H,34,35).
What are the key properties of 4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid?
4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid has a molecular weight of 491.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-[(3,5-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 56597978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).