[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone

C26H24N2O4 — CID 108544309

IUPAC[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H24N2O4/c29-25(21-9-7-20(8-10-21)19-5-2-1-3-6-19)27-13-4-14-28(16-15-27)26(30)22-11-12-23-24(17-22)32-18-31-23/h1-3,5-12,17H,4,13-16,18H2
InChIKeyIELUSBNZKAFSEA-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.07
Rot. Bonds3

About [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone

[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone (PubChem CID 108544309) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
PubChem CID108544309
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H24N2O4/c29-25(21-9-7-20(8-10-21)19-5-2-1-3-6-19)27-13-4-14-28(16-15-27)26(30)22-11-12-23-24(17-22)32-18-31-23/h1-3,5-12,17H,4,13-16,18H2
InChIKeyIELUSBNZKAFSEA-UHFFFAOYSA-N
XLogP4.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
CID 108548020
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
1,3-benzodioxol-5-yl-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]methanone
CID 110642266
[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 119944182

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone (CID 108544309) is [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is IELUSBNZKAFSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4/c29-25(21-9-7-20(8-10-21)19-5-2-1-3-6-19)27-13-4-14-28(16-15-27)26(30)22-11-12-23-24(17-22)32-18-31-23/h1-3,5-12,17H,4,13-16,18H2.
What are the key properties of [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone?
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 428.49 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 108544309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).