2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione

C28H27N3O3 — CID 32912923

IUPAC2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H27N3O3/c32-26(30-16-6-15-29(17-18-30)19-21-7-2-1-3-8-21)23-13-11-22(12-14-23)20-31-27(33)24-9-4-5-10-25(24)28(31)34/h1-5,7-14H,6,15-20H2
InChIKeyRHZCGBWZZMQMPC-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.83
Rot. Bonds5

About 2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione

2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 32912923) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID32912923
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H27N3O3/c32-26(30-16-6-15-29(17-18-30)19-21-7-2-1-3-8-21)23-13-11-22(12-14-23)20-31-27(33)24-9-4-5-10-25(24)28(31)34/h1-5,7-14H,6,15-20H2
InChIKeyRHZCGBWZZMQMPC-UHFFFAOYSA-N
XLogP3.83
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone
CID 18157487
2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55631626
(4-benzyl-1,4-diazepan-1-yl)-[5-(2-fluorophenyl)furan-2-yl]methanone
CID 18157493
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
(4-benzyl-1,4-diazepan-1-yl)-(3-bromophenyl)methanone
CID 23765712
2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 46423524
2-benzyl-5-(1,4-diazepane-1-carbonyl)isoindole-1,3-dione;hydrochloride
CID 119414754
2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 37016544
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione (CID 32912923) is 2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione is O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is RHZCGBWZZMQMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c32-26(30-16-6-15-29(17-18-30)19-21-7-2-1-3-8-21)23-13-11-22(12-14-23)20-31-27(33)24-9-4-5-10-25(24)28(31)34/h1-5,7-14H,6,15-20H2.
What are the key properties of 2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione?
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 453.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 32912923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).