4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

C17H21N3O3 — CID 154846013

IUPAC4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCCCn1cncc1CN1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C17H21N3O3/c1-2-6-20-12-18-9-14(20)11-19-7-8-23-16-13(10-19)4-3-5-15(16)17(21)22/h3-5,9,12H,2,6-8,10-11H2,1H3,(H,21,22)
InChIKeyXDRLLPXWWXEJKE-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.39
Rot. Bonds5

About 4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (PubChem CID 154846013) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
PubChem CID154846013
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCCCn1cncc1CN1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C17H21N3O3/c1-2-6-20-12-18-9-14(20)11-19-7-8-23-16-13(10-19)4-3-5-15(16)17(21)22/h3-5,9,12H,2,6-8,10-11H2,1H3,(H,21,22)
InChIKeyXDRLLPXWWXEJKE-UHFFFAOYSA-N
XLogP2.39
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The IUPAC name of 4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (CID 154846013) is 4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is CCCn1cncc1CN1CCOc2c(cccc2C(=O)O)C1.
What is the InChIKey of 4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The InChIKey is XDRLLPXWWXEJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-6-20-12-18-9-14(20)11-19-7-8-23-16-13(10-19)4-3-5-15(16)17(21)22/h3-5,9,12H,2,6-8,10-11H2,1H3,(H,21,22).
What are the key properties of 4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 154846013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).