3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one

C22H24ClN3O2 — CID 18327977

IUPAC3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=C(Cl)N1CCCN1CCC(c2ccccn2)CC1
InChIInChI=1S/C22H24ClN3O2/c23-21-16-28-20-8-2-1-6-18(20)22(27)26(21)13-5-12-25-14-9-17(10-15-25)19-7-3-4-11-24-19/h1-4,6-8,11,16-17H,5,9-10,12-15H2
InChIKeyLASPNTDNHHVGJS-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.22
Rot. Bonds5

About 3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one

3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one (PubChem CID 18327977) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one
PubChem CID18327977
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=C(Cl)N1CCCN1CCC(c2ccccn2)CC1
InChIInChI=1S/C22H24ClN3O2/c23-21-16-28-20-8-2-1-6-18(20)22(27)26(21)13-5-12-25-14-9-17(10-15-25)19-7-3-4-11-24-19/h1-4,6-8,11,16-17H,5,9-10,12-15H2
InChIKeyLASPNTDNHHVGJS-UHFFFAOYSA-N
XLogP4.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one (CID 18327977) is 3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one is O=C1c2ccccc2OC=C(Cl)N1CCCN1CCC(c2ccccn2)CC1.
What is the InChIKey of 3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one?
The InChIKey is LASPNTDNHHVGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-21-16-28-20-8-2-1-6-18(20)22(27)26(21)13-5-12-25-14-9-17(10-15-25)19-7-3-4-11-24-19/h1-4,6-8,11,16-17H,5,9-10,12-15H2.
What are the key properties of 3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one?
3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one has a molecular weight of 397.91 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18327977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).