3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one

C23H29ClN4O3 — CID 57174263

IUPAC3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1)C(=O)N(CCCCN1CCCC(c3cnc[nH]3)C1)C(CCl)=CO2
InChIInChI=1S/C23H29ClN4O3/c1-30-19-6-7-22-20(11-19)23(29)28(18(12-24)15-31-22)10-3-2-8-27-9-4-5-17(14-27)21-13-25-16-26-21/h6-7,11,13,15-17H,2-5,8-10,12,14H2,1H3,(H,25,26)
InChIKeyHZICAFJCCZVMER-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.99
Rot. Bonds8

About 3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one

3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one (PubChem CID 57174263) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one
PubChem CID57174263
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Name3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1)C(=O)N(CCCCN1CCCC(c3cnc[nH]3)C1)C(CCl)=CO2
InChIInChI=1S/C23H29ClN4O3/c1-30-19-6-7-22-20(11-19)23(29)28(18(12-24)15-31-22)10-3-2-8-27-9-4-5-17(14-27)21-13-25-16-26-21/h6-7,11,13,15-17H,2-5,8-10,12,14H2,1H3,(H,25,26)
InChIKeyHZICAFJCCZVMER-UHFFFAOYSA-N
XLogP3.99
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one?
The IUPAC name of 3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one (CID 57174263) is 3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one is COc1ccc2c(c1)C(=O)N(CCCCN1CCCC(c3cnc[nH]3)C1)C(CCl)=CO2.
What is the InChIKey of 3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one?
The InChIKey is HZICAFJCCZVMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-30-19-6-7-22-20(11-19)23(29)28(18(12-24)15-31-22)10-3-2-8-27-9-4-5-17(14-27)21-13-25-16-26-21/h6-7,11,13,15-17H,2-5,8-10,12,14H2,1H3,(H,25,26).
What are the key properties of 3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one?
3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one has a molecular weight of 444.96 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one is sourced from PubChem (CID 57174263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).