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

C22H25ClN2O3 — CID 26280830

IUPAC4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
SMILESO=C1CCN(CCCc2ccccc2)CCN1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C22H25ClN2O3/c23-19-14-21-20(27-16-28-21)13-18(19)15-25-12-11-24(10-8-22(25)26)9-4-7-17-5-2-1-3-6-17/h1-3,5-6,13-14H,4,7-12,15-16H2
InChIKeyQWDNKDXCUHUMMO-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.74
Rot. Bonds6

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

4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one (PubChem CID 26280830) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
PubChem CID26280830
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one
SMILESO=C1CCN(CCCc2ccccc2)CCN1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C22H25ClN2O3/c23-19-14-21-20(27-16-28-21)13-18(19)15-25-12-11-24(10-8-22(25)26)9-4-7-17-5-2-1-3-6-17/h1-3,5-6,13-14H,4,7-12,15-16H2
InChIKeyQWDNKDXCUHUMMO-UHFFFAOYSA-N
XLogP3.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.74
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-(3-phenylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one (CID 26280830) is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one is O=C1CCN(CCCc2ccccc2)CCN1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one?
The InChIKey is QWDNKDXCUHUMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c23-19-14-21-20(27-16-28-21)13-18(19)15-25-12-11-24(10-8-22(25)26)9-4-7-17-5-2-1-3-6-17/h1-3,5-6,13-14H,4,7-12,15-16H2.
What are the key properties of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one?
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-phenylpropyl)-1,4-diazepan-5-one has a molecular weight of 400.91 g/mol, XLogP of 3.74, 6 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-(3-phenylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 26280830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).