4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one

C26H22ClFN2O4 — CID 42419205

IUPAC4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(-c3ccccc3F)cc2)CCN1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C26H22ClFN2O4/c27-21-14-24-23(33-16-34-24)13-19(21)15-30-12-11-29(10-9-25(30)31)26(32)18-7-5-17(6-8-18)20-3-1-2-4-22(20)28/h1-8,13-14H,9-12,15-16H2
InChIKeyDDKDFIXCLDCVBN-UHFFFAOYSA-N
MW480.92 g/mol
LogP4.75
Rot. Bonds4

About 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one

4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one (PubChem CID 42419205) has the molecular formula C26H22ClFN2O4 and a molecular weight of 480.92 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one
PubChem CID42419205
Molecular FormulaC26H22ClFN2O4
Molecular Weight480.92 g/mol
Exact Mass480.13
IUPAC Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(-c3ccccc3F)cc2)CCN1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C26H22ClFN2O4/c27-21-14-24-23(33-16-34-24)13-19(21)15-30-12-11-29(10-9-25(30)31)26(32)18-7-5-17(6-8-18)20-3-1-2-4-22(20)28/h1-8,13-14H,9-12,15-16H2
InChIKeyDDKDFIXCLDCVBN-UHFFFAOYSA-N
XLogP4.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one (CID 42419205) is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)c2ccc(-c3ccccc3F)cc2)CCN1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one?
The InChIKey is DDKDFIXCLDCVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O4/c27-21-14-24-23(33-16-34-24)13-19(21)15-30-12-11-29(10-9-25(30)31)26(32)18-7-5-17(6-8-18)20-3-1-2-4-22(20)28/h1-8,13-14H,9-12,15-16H2.
What are the key properties of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one?
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one has a molecular weight of 480.92 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-[4-(2-fluorophenyl)benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42419205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).