4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid

C15H17N3O3 — CID 64622507

IUPAC4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid
SMILESCC1CN(c2c(C(=O)O)nnc3ccccc23)CCCO1
InChIInChI=1S/C15H17N3O3/c1-10-9-18(7-4-8-21-10)14-11-5-2-3-6-12(11)16-17-13(14)15(19)20/h2-3,5-6,10H,4,7-9H2,1H3,(H,19,20)
InChIKeyIEKMKFCZWWQEMF-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.94
Rot. Bonds2

About 4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid

4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid (PubChem CID 64622507) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid
PubChem CID64622507
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid
SMILESCC1CN(c2c(C(=O)O)nnc3ccccc23)CCCO1
InChIInChI=1S/C15H17N3O3/c1-10-9-18(7-4-8-21-10)14-11-5-2-3-6-12(11)16-17-13(14)15(19)20/h2-3,5-6,10H,4,7-9H2,1H3,(H,19,20)
InChIKeyIEKMKFCZWWQEMF-UHFFFAOYSA-N
XLogP1.94
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid (CID 64622507) is 4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid is CC1CN(c2c(C(=O)O)nnc3ccccc23)CCCO1.
What is the InChIKey of 4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid?
The InChIKey is IEKMKFCZWWQEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-9-18(7-4-8-21-10)14-11-5-2-3-6-12(11)16-17-13(14)15(19)20/h2-3,5-6,10H,4,7-9H2,1H3,(H,19,20).
What are the key properties of 4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid?
4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,4-oxazepan-4-yl)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).