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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Related Compounds

CID 9801640
CID 9801640
CID 130990
CID 130990
CID 6897208
CID 6897208
CID 118911741
CID 118911741
CID 5442665
CID 5442665
CID 15490956
CID 15490956
CID 74222402
CID 74222402
CID 814758
CID 814758
CID 130587
CID 130587
CID 241786
CID 241786
CID 46905547
CID 46905547
CID 1551716
CID 1551716

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).