5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid

C20H25N3O5 — CID 69420580

IUPAC5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid
SMILESCc1cc2c(cc1C(=O)O)C(C1CCCCC1)=NN(C(C)C)C(=O)N2C(=O)O
InChIInChI=1S/C20H25N3O5/c1-11(2)23-19(26)22(20(27)28)16-9-12(3)14(18(24)25)10-15(16)17(21-23)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyIZABXZSITGSZHD-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.31
Rot. Bonds3

About 5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid

5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid (PubChem CID 69420580) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid
PubChem CID69420580
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid
SMILESCc1cc2c(cc1C(=O)O)C(C1CCCCC1)=NN(C(C)C)C(=O)N2C(=O)O
InChIInChI=1S/C20H25N3O5/c1-11(2)23-19(26)22(20(27)28)16-9-12(3)14(18(24)25)10-15(16)17(21-23)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyIZABXZSITGSZHD-UHFFFAOYSA-N
XLogP4.31
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid?
The IUPAC name of 5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid (CID 69420580) is 5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid.
What is the SMILES notation for 5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid?
The canonical SMILES for 5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid is Cc1cc2c(cc1C(=O)O)C(C1CCCCC1)=NN(C(C)C)C(=O)N2C(=O)O.
What is the InChIKey of 5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid?
The InChIKey is IZABXZSITGSZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-11(2)23-19(26)22(20(27)28)16-9-12(3)14(18(24)25)10-15(16)17(21-23)13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H,24,25)(H,27,28).
What are the key properties of 5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid?
5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-8-methyl-2-oxo-3-propan-2-yl-1,3,4-benzotriazepine-1,7-dicarboxylic acid is sourced from PubChem (CID 69420580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).