(3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one

C13H14ClN5O — CID 38955733

IUPAC(3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one
SMILESO=C1NCCCC[C@H]1n1nnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H14ClN5O/c14-10-5-3-4-9(8-10)12-16-18-19(17-12)11-6-1-2-7-15-13(11)20/h3-5,8,11H,1-2,6-7H2,(H,15,20)/t11-/m1/s1
InChIKeyZOUSJFNXPOUSMZ-LLVKDONJSA-N
MW291.74 g/mol
LogP1.83
Rot. Bonds2

About (3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one

(3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one (PubChem CID 38955733) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is (3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one
PubChem CID38955733
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name(3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one
SMILESO=C1NCCCC[C@H]1n1nnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H14ClN5O/c14-10-5-3-4-9(8-10)12-16-18-19(17-12)11-6-1-2-7-15-13(11)20/h3-5,8,11H,1-2,6-7H2,(H,15,20)/t11-/m1/s1
InChIKeyZOUSJFNXPOUSMZ-LLVKDONJSA-N
XLogP1.83
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one?
The IUPAC name of (3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one (CID 38955733) is (3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one.
What is the SMILES notation for (3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one?
The canonical SMILES for (3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one is O=C1NCCCC[C@H]1n1nnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of (3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one?
The InChIKey is ZOUSJFNXPOUSMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14ClN5O/c14-10-5-3-4-9(8-10)12-16-18-19(17-12)11-6-1-2-7-15-13(11)20/h3-5,8,11H,1-2,6-7H2,(H,15,20)/t11-/m1/s1.
What are the key properties of (3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one?
(3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one has a molecular weight of 291.74 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(3-chlorophenyl)tetrazol-2-yl]azepan-2-one is sourced from PubChem (CID 38955733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).