[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone

C20H22ClN3O2 — CID 24771307

IUPAC[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CC2)CC1
InChIInChI=1S/C20H22ClN3O2/c21-16-3-7-18(8-4-16)26-19-9-2-15(14-22-19)20(25)24-11-1-10-23(12-13-24)17-5-6-17/h2-4,7-9,14,17H,1,5-6,10-13H2
InChIKeyQUECJXNZRPXUEO-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.84
Rot. Bonds4

About [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone

[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone (PubChem CID 24771307) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
PubChem CID24771307
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CC2)CC1
InChIInChI=1S/C20H22ClN3O2/c21-16-3-7-18(8-4-16)26-19-9-2-15(14-22-19)20(25)24-11-1-10-23(12-13-24)17-5-6-17/h2-4,7-9,14,17H,1,5-6,10-13H2
InChIKeyQUECJXNZRPXUEO-UHFFFAOYSA-N
XLogP3.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone (CID 24771307) is [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone is O=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CC2)CC1.
What is the InChIKey of [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone?
The InChIKey is QUECJXNZRPXUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c21-16-3-7-18(8-4-16)26-19-9-2-15(14-22-19)20(25)24-11-1-10-23(12-13-24)17-5-6-17/h2-4,7-9,14,17H,1,5-6,10-13H2.
What are the key properties of [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone?
[6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone has a molecular weight of 371.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenoxy)-3-pyridinyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 24771307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).