6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one

C24H28FN3O3 — CID 58511946

IUPAC6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O3/c1-18(29)19-5-10-22-23(17-19)31-24(30)28(22)14-3-2-11-26-12-4-13-27(16-15-26)21-8-6-20(25)7-9-21/h5-10,17H,2-4,11-16H2,1H3
InChIKeyBLOZVXHAPDKRNW-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.93
Rot. Bonds7

About 6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one

6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 58511946) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID58511946
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O3/c1-18(29)19-5-10-22-23(17-19)31-24(30)28(22)14-3-2-11-26-12-4-13-27(16-15-26)21-8-6-20(25)7-9-21/h5-10,17H,2-4,11-16H2,1H3
InChIKeyBLOZVXHAPDKRNW-UHFFFAOYSA-N
XLogP3.93
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one (CID 58511946) is 6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is BLOZVXHAPDKRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-18(29)19-5-10-22-23(17-19)31-24(30)28(22)14-3-2-11-26-12-4-13-27(16-15-26)21-8-6-20(25)7-9-21/h5-10,17H,2-4,11-16H2,1H3.
What are the key properties of 6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 425.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58511946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).