2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid

C29H22N2O4 — CID 125122524

IUPAC2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid
SMILESO=C1C[C@@H](c2ccc(-c3ccccc3C(=O)O)o2)c2cn(Cc3ccccc3)c3cccc(c23)N1
InChIInChI=1S/C29H22N2O4/c32-27-15-21(26-14-13-25(35-26)19-9-4-5-10-20(19)29(33)34)22-17-31(16-18-7-2-1-3-8-18)24-12-6-11-23(30-27)28(22)24/h1-14,17,21H,15-16H2,(H,30,32)(H,33,34)/t21-/m1/s1
InChIKeyLFFQLWCWHKXXGN-OAQYLSRUSA-N
MW462.51 g/mol
LogP6.12
Rot. Bonds5

About 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid

2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid (PubChem CID 125122524) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid
PubChem CID125122524
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid
SMILESO=C1C[C@@H](c2ccc(-c3ccccc3C(=O)O)o2)c2cn(Cc3ccccc3)c3cccc(c23)N1
InChIInChI=1S/C29H22N2O4/c32-27-15-21(26-14-13-25(35-26)19-9-4-5-10-20(19)29(33)34)22-17-31(16-18-7-2-1-3-8-18)24-12-6-11-23(30-27)28(22)24/h1-14,17,21H,15-16H2,(H,30,32)(H,33,34)/t21-/m1/s1
InChIKeyLFFQLWCWHKXXGN-OAQYLSRUSA-N
XLogP6.12
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

(12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125122806
3-[4-(3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl)-3,5-dimethylpyrazol-1-yl]propanoic acid
CID 121240804
(12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 124879775
(12R)-3-benzyl-12-(3,5-ditert-butyl-4-hydroxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125123424
(12R)-3-benzyl-12-(2,4,5-trimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125122957
(12S)-3-[(3-fluorophenyl)methyl]-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 126418783
(12S)-3-benzyl-12-(2,4-dimethoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125121958
(12R)-3-benzyl-12-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 125123103
4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile
CID 126419099
4-[3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile
CID 121239294
3-[(3-fluorophenyl)methyl]-12-(3-hydroxy-4-methoxyphenyl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 121239786
(12S)-12-(2,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
CID 126419039

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid (CID 125122524) is 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid is O=C1C[C@@H](c2ccc(-c3ccccc3C(=O)O)o2)c2cn(Cc3ccccc3)c3cccc(c23)N1.
What is the InChIKey of 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid?
The InChIKey is LFFQLWCWHKXXGN-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H22N2O4/c32-27-15-21(26-14-13-25(35-26)19-9-4-5-10-20(19)29(33)34)22-17-31(16-18-7-2-1-3-8-18)24-12-6-11-23(30-27)28(22)24/h1-14,17,21H,15-16H2,(H,30,32)(H,33,34)/t21-/m1/s1.
What are the key properties of 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid?
2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid has a molecular weight of 462.51 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(12R)-3-benzyl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 125122524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).