3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C22H30N6O2 — CID 652329

IUPAC3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C22H30N6O2/c1-15-12-16(2)17-14-18(22(29)23-19(17)13-15)20(27-8-6-4-5-7-9-27)21-24-25-26-28(21)10-11-30-3/h12-14,20H,4-11H2,1-3H3,(H,23,29)
InChIKeyZHYFNXXDIQDEIB-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.74
Rot. Bonds6

About 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 652329) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID652329
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C22H30N6O2/c1-15-12-16(2)17-14-18(22(29)23-19(17)13-15)20(27-8-6-4-5-7-9-27)21-24-25-26-28(21)10-11-30-3/h12-14,20H,4-11H2,1-3H3,(H,23,29)
InChIKeyZHYFNXXDIQDEIB-UHFFFAOYSA-N
XLogP2.74
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 652329) is 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCCCCC1.
What is the InChIKey of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is ZHYFNXXDIQDEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15-12-16(2)17-14-18(22(29)23-19(17)13-15)20(27-8-6-4-5-7-9-27)21-24-25-26-28(21)10-11-30-3/h12-14,20H,4-11H2,1-3H3,(H,23,29).
What are the key properties of 3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[azepan-1-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 410.52 g/mol, XLogP of 2.74, 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]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 652329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).