4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one

C30H34FN3O3 — CID 58511904

IUPAC4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one
SMILESO=C1C(CCOc2ccccc2)Oc2ccccc2N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C30H34FN3O3/c31-24-12-14-25(15-13-24)33-21-19-32(20-22-33)17-6-7-18-34-27-10-4-5-11-28(27)37-29(30(34)35)16-23-36-26-8-2-1-3-9-26/h1-5,8-15,29H,6-7,16-23H2
InChIKeyHDVPNRKGOXKCQS-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.99
Rot. Bonds10

About 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one

4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one (PubChem CID 58511904) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one
PubChem CID58511904
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC Name4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one
SMILESO=C1C(CCOc2ccccc2)Oc2ccccc2N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C30H34FN3O3/c31-24-12-14-25(15-13-24)33-21-19-32(20-22-33)17-6-7-18-34-27-10-4-5-11-28(27)37-29(30(34)35)16-23-36-26-8-2-1-3-9-26/h1-5,8-15,29H,6-7,16-23H2
InChIKeyHDVPNRKGOXKCQS-UHFFFAOYSA-N
XLogP4.99
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one (CID 58511904) is 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one is O=C1C(CCOc2ccccc2)Oc2ccccc2N1CCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is HDVPNRKGOXKCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3/c31-24-12-14-25(15-13-24)33-21-19-32(20-22-33)17-6-7-18-34-27-10-4-5-11-28(27)37-29(30(34)35)16-23-36-26-8-2-1-3-9-26/h1-5,8-15,29H,6-7,16-23H2.
What are the key properties of 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one?
4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 503.62 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 58511904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).