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

C25H28N6O2 — CID 647557

IUPAC3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H28N6O2/c1-33-20-12-11-19-15-21(25(32)26-22(19)16-20)23(30-13-7-2-3-8-14-30)24-27-28-29-31(24)17-18-9-5-4-6-10-18/h4-6,9-12,15-16,23H,2-3,7-8,13-14,17H2,1H3,(H,26,32)
InChIKeyBYYUZGUAGYIVFW-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.54
Rot. Bonds6

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

3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 647557) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID647557
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H28N6O2/c1-33-20-12-11-19-15-21(25(32)26-22(19)16-20)23(30-13-7-2-3-8-14-30)24-27-28-29-31(24)17-18-9-5-4-6-10-18/h4-6,9-12,15-16,23H,2-3,7-8,13-14,17H2,1H3,(H,26,32)
InChIKeyBYYUZGUAGYIVFW-UHFFFAOYSA-N
XLogP3.54
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.54
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-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (CID 647557) is 3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is BYYUZGUAGYIVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-33-20-12-11-19-15-21(25(32)26-22(19)16-20)23(30-13-7-2-3-8-14-30)24-27-28-29-31(24)17-18-9-5-4-6-10-18/h4-6,9-12,15-16,23H,2-3,7-8,13-14,17H2,1H3,(H,26,32).
What are the key properties of 3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
3-[azepan-1-yl-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 444.54 g/mol, XLogP of 3.54, 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-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 647557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).