3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

C23H24ClN3O2 — CID 15490963

IUPAC3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC=C(c2ccccn2)C1
InChIInChI=1S/C23H24ClN3O2/c24-22-17-29-21-11-2-1-9-19(21)23(28)27(22)15-6-5-13-26-14-7-8-18(16-26)20-10-3-4-12-25-20/h1-4,8-12,17H,5-7,13-16H2
InChIKeyCRMNDEKSAFBCHT-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.52
Rot. Bonds6

About 3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one

3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 15490963) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID15490963
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC=C(c2ccccn2)C1
InChIInChI=1S/C23H24ClN3O2/c24-22-17-29-21-11-2-1-9-19(21)23(28)27(22)15-6-5-13-26-14-7-8-18(16-26)20-10-3-4-12-25-20/h1-4,8-12,17H,5-7,13-16H2
InChIKeyCRMNDEKSAFBCHT-UHFFFAOYSA-N
XLogP4.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 15490963) is 3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC=C(c2ccccn2)C1.
What is the InChIKey of 3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is CRMNDEKSAFBCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-22-17-29-21-11-2-1-9-19(21)23(28)27(22)15-6-5-13-26-14-7-8-18(16-26)20-10-3-4-12-25-20/h1-4,8-12,17H,5-7,13-16H2.
What are the key properties of 3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 409.92 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(5-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 15490963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).