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

C21H24ClN5O2 — CID 18327916

IUPAC3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H24ClN5O2/c22-19-16-29-18-7-2-1-6-17(18)20(28)27(19)11-4-3-10-25-12-14-26(15-13-25)21-23-8-5-9-24-21/h1-2,5-9,16H,3-4,10-15H2
InChIKeyMTXWTNUNMLDZTE-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.95
Rot. Bonds6

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

3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18327916) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18327916
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H24ClN5O2/c22-19-16-29-18-7-2-1-6-17(18)20(28)27(19)11-4-3-10-25-12-14-26(15-13-25)21-23-8-5-9-24-21/h1-2,5-9,16H,3-4,10-15H2
InChIKeyMTXWTNUNMLDZTE-UHFFFAOYSA-N
XLogP2.95
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18327916) is 3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is O=C1c2ccccc2OC=C(Cl)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is MTXWTNUNMLDZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c22-19-16-29-18-7-2-1-6-17(18)20(28)27(19)11-4-3-10-25-12-14-26(15-13-25)21-23-8-5-9-24-21/h1-2,5-9,16H,3-4,10-15H2.
What are the key properties of 3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 413.91 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18327916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).