3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride

C22H26Cl2N4O2 — CID 45265757

IUPAC3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride
SMILESCl.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC(c2ncccn2)CC1
InChIInChI=1S/C22H25ClN4O2.ClH/c23-20-16-29-19-7-2-1-6-18(19)22(28)27(20)13-4-3-12-26-14-8-17(9-15-26)21-24-10-5-11-25-21;/h1-2,5-7,10-11,16-17H,3-4,8-9,12-15H2;1H
InChIKeyFPIDFCBZPLHTRB-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.43
Rot. Bonds6

About 3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride

3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride (PubChem CID 45265757) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride
PubChem CID45265757
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride
SMILESCl.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC(c2ncccn2)CC1
InChIInChI=1S/C22H25ClN4O2.ClH/c23-20-16-29-19-7-2-1-6-18(19)22(28)27(20)13-4-3-12-26-14-8-17(9-15-26)21-24-10-5-11-25-21;/h1-2,5-7,10-11,16-17H,3-4,8-9,12-15H2;1H
InChIKeyFPIDFCBZPLHTRB-UHFFFAOYSA-N
XLogP4.43
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride?
The IUPAC name of 3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride (CID 45265757) is 3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride.
What is the SMILES notation for 3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride?
The canonical SMILES for 3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride is Cl.O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCC(c2ncccn2)CC1.
What is the InChIKey of 3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride?
The InChIKey is FPIDFCBZPLHTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2.ClH/c23-20-16-29-19-7-2-1-6-18(19)22(28)27(20)13-4-3-12-26-14-8-17(9-15-26)21-24-10-5-11-25-21;/h1-2,5-7,10-11,16-17H,3-4,8-9,12-15H2;1H.
What are the key properties of 3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride?
3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride has a molecular weight of 449.38 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride is sourced from PubChem (CID 45265757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).