3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one

C23H28ClN5O3 — CID 18328008

IUPAC3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C(CCl)=CO2
InChIInChI=1S/C23H28ClN5O3/c1-31-19-5-6-21-20(15-19)22(30)29(18(16-24)17-32-21)10-3-2-9-27-11-13-28(14-12-27)23-25-7-4-8-26-23/h4-8,15,17H,2-3,9-14,16H2,1H3
InChIKeyPGSNBYNCFYSCJR-UHFFFAOYSA-N
MW457.96 g/mol
LogP3.00
Rot. Bonds8

About 3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one

3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (PubChem CID 18328008) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
PubChem CID18328008
Molecular FormulaC23H28ClN5O3
Molecular Weight457.96 g/mol
Exact Mass457.19
IUPAC Name3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C(CCl)=CO2
InChIInChI=1S/C23H28ClN5O3/c1-31-19-5-6-21-20(15-19)22(30)29(18(16-24)17-32-21)10-3-2-9-27-11-13-28(14-12-27)23-25-7-4-8-26-23/h4-8,15,17H,2-3,9-14,16H2,1H3
InChIKeyPGSNBYNCFYSCJR-UHFFFAOYSA-N
XLogP3.00
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-7-methyl-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327957
3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one
CID 18327958
3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327916
3-(chloromethyl)-4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-7-methoxy-1,4-benzoxazepin-5-one
CID 57174263
3-(methoxymethyl)-7-methyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327929
3-chloro-7-methoxy-4-[4-(3-pyrimidin-2-ylpiperidin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327972
3-chloro-7-methoxy-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328149
2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539971
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 164621183
4-[4-[5-(1H-imidazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-7-methoxy-3-methyl-1,4-benzoxazepin-5-one
CID 57164109
8-methoxy-3-methyl-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18328105

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The IUPAC name of 3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one (CID 18328008) is 3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is COc1ccc2c(c1)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C(CCl)=CO2.
What is the InChIKey of 3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
The InChIKey is PGSNBYNCFYSCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-31-19-5-6-21-20(15-19)22(30)29(18(16-24)17-32-21)10-3-2-9-27-11-13-28(14-12-27)23-25-7-4-8-26-23/h4-8,15,17H,2-3,9-14,16H2,1H3.
What are the key properties of 3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one?
3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one has a molecular weight of 457.96 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-7-methoxy-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one is sourced from PubChem (CID 18328008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).