5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid

C26H29N3O4 — CID 87816362

IUPAC5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)C(C1CCCCC1)=NN(C(C)C)C(=O)N2c1ccc(C=O)cc1
InChIInChI=1S/C26H29N3O4/c1-16(2)29-26(33)28(20-11-9-18(15-30)10-12-20)23-13-17(3)21(25(31)32)14-22(23)24(27-29)19-7-5-4-6-8-19/h9-16,19H,4-8H2,1-3H3,(H,31,32)
InChIKeyBFWOTBIGKQXHSN-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.77
Rot. Bonds5

About 5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid

5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid (PubChem CID 87816362) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid
PubChem CID87816362
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid
SMILESCc1cc2c(cc1C(=O)O)C(C1CCCCC1)=NN(C(C)C)C(=O)N2c1ccc(C=O)cc1
InChIInChI=1S/C26H29N3O4/c1-16(2)29-26(33)28(20-11-9-18(15-30)10-12-20)23-13-17(3)21(25(31)32)14-22(23)24(27-29)19-7-5-4-6-8-19/h9-16,19H,4-8H2,1-3H3,(H,31,32)
InChIKeyBFWOTBIGKQXHSN-UHFFFAOYSA-N
XLogP5.77
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid?
The IUPAC name of 5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid (CID 87816362) is 5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid.
What is the SMILES notation for 5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid?
The canonical SMILES for 5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid is Cc1cc2c(cc1C(=O)O)C(C1CCCCC1)=NN(C(C)C)C(=O)N2c1ccc(C=O)cc1.
What is the InChIKey of 5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid?
The InChIKey is BFWOTBIGKQXHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-16(2)29-26(33)28(20-11-9-18(15-30)10-12-20)23-13-17(3)21(25(31)32)14-22(23)24(27-29)19-7-5-4-6-8-19/h9-16,19H,4-8H2,1-3H3,(H,31,32).
What are the key properties of 5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid?
5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(4-formylphenyl)-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-7-carboxylic acid is sourced from PubChem (CID 87816362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).