3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

C26H30N6O3 — CID 645819

IUPAC3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3[nH]c2=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H30N6O3/c1-34-20-10-7-18(8-11-20)17-32-25(28-29-30-32)24(31-13-5-3-4-6-14-31)22-15-19-9-12-21(35-2)16-23(19)27-26(22)33/h7-12,15-16,24H,3-6,13-14,17H2,1-2H3,(H,27,33)
InChIKeyCZKDVKGWJHZGSE-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.55
Rot. Bonds7

About 3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 645819) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID645819
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3[nH]c2=O)N2CCCCCC2)cc1
InChIInChI=1S/C26H30N6O3/c1-34-20-10-7-18(8-11-20)17-32-25(28-29-30-32)24(31-13-5-3-4-6-14-31)22-15-19-9-12-21(35-2)16-23(19)27-26(22)33/h7-12,15-16,24H,3-6,13-14,17H2,1-2H3,(H,27,33)
InChIKeyCZKDVKGWJHZGSE-UHFFFAOYSA-N
XLogP3.55
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 645819) is 3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc(Cn2nnnc2C(c2cc3ccc(OC)cc3[nH]c2=O)N2CCCCCC2)cc1.
What is the InChIKey of 3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is CZKDVKGWJHZGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-34-20-10-7-18(8-11-20)17-32-25(28-29-30-32)24(31-13-5-3-4-6-14-31)22-15-19-9-12-21(35-2)16-23(19)27-26(22)33/h7-12,15-16,24H,3-6,13-14,17H2,1-2H3,(H,27,33).
What are the key properties of 3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?
3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 474.57 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 645819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).