3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C29H30N4O3 — CID 135263834

IUPAC3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CCC4)ccc21
InChIInChI=1S/C29H30N4O3/c1-3-33-26-14-13-24(19(2)28(26)30-31-33)25(17-27(34)35)22-12-11-20-10-7-15-32(18-23(20)16-22)29(36)21-8-5-4-6-9-21/h4-6,8-9,11-14,16,25H,3,7,10,15,17-18H2,1-2H3,(H,34,35)
InChIKeyCOYDFPWRYZHXDI-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.95
Rot. Bonds6

About 3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 135263834) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
PubChem CID135263834
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CCC4)ccc21
InChIInChI=1S/C29H30N4O3/c1-3-33-26-14-13-24(19(2)28(26)30-31-33)25(17-27(34)35)22-12-11-20-10-7-15-32(18-23(20)16-22)29(36)21-8-5-4-6-9-21/h4-6,8-9,11-14,16,25H,3,7,10,15,17-18H2,1-2H3,(H,34,35)
InChIKeyCOYDFPWRYZHXDI-UHFFFAOYSA-N
XLogP4.95
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 135263834) is 3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CCC4)ccc21.
What is the InChIKey of 3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is COYDFPWRYZHXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-3-33-26-14-13-24(19(2)28(26)30-31-33)25(17-27(34)35)22-12-11-20-10-7-15-32(18-23(20)16-22)29(36)21-8-5-4-6-9-21/h4-6,8-9,11-14,16,25H,3,7,10,15,17-18H2,1-2H3,(H,34,35).
What are the key properties of 3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?
3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 482.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 135263834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).