4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid

C28H27N3O3 — CID 23626096

IUPAC4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C28H27N3O3/c32-27(33)22-15-17-23(18-16-22)31-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)29-30(28(31)34)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19H2,(H,32,33)
InChIKeyZVDVDBRRGLVIKA-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.44
Rot. Bonds5

About 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid

4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid (PubChem CID 23626096) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid
PubChem CID23626096
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C28H27N3O3/c32-27(33)22-15-17-23(18-16-22)31-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)29-30(28(31)34)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19H2,(H,32,33)
InChIKeyZVDVDBRRGLVIKA-UHFFFAOYSA-N
XLogP6.44
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid?
The IUPAC name of 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid (CID 23626096) is 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid?
The canonical SMILES for 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)N(Cc3ccccc3)N=C(C3CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid?
The InChIKey is ZVDVDBRRGLVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-27(33)22-15-17-23(18-16-22)31-25-14-8-7-13-24(25)26(21-11-5-2-6-12-21)29-30(28(31)34)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,21H,2,5-6,11-12,19H2,(H,32,33).
What are the key properties of 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid?
4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid has a molecular weight of 453.54 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-5-cyclohexyl-2-oxo-1,3,4-benzotriazepin-1-yl)benzoic acid is sourced from PubChem (CID 23626096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).