3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

C21H28N6O2 — CID 649785

IUPAC3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C21H28N6O2/c1-15-7-8-18-16(13-15)14-17(21(28)22-18)19(26-9-5-3-4-6-10-26)20-23-24-25-27(20)11-12-29-2/h7-8,13-14,19H,3-6,9-12H2,1-2H3,(H,22,28)
InChIKeyAKRAWXRDCDFPFV-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.43
Rot. Bonds6

About 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 649785) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID649785
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C21H28N6O2/c1-15-7-8-18-16(13-15)14-17(21(28)22-18)19(26-9-5-3-4-6-10-26)20-23-24-25-27(20)11-12-29-2/h7-8,13-14,19H,3-6,9-12H2,1-2H3,(H,22,28)
InChIKeyAKRAWXRDCDFPFV-UHFFFAOYSA-N
XLogP2.43
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 649785) is 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCCCC1.
What is the InChIKey of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is AKRAWXRDCDFPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-15-7-8-18-16(13-15)14-17(21(28)22-18)19(26-9-5-3-4-6-10-26)20-23-24-25-27(20)11-12-29-2/h7-8,13-14,19H,3-6,9-12H2,1-2H3,(H,22,28).
What are the key properties of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?
3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 396.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 649785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).