5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one

C14H19N3O — CID 69363809

IUPAC5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(N3CCCNCC3)ccc2C1=O
InChIInChI=1S/C14H19N3O/c1-16-10-11-9-12(3-4-13(11)14(16)18)17-7-2-5-15-6-8-17/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyIWWRCPRDGVTPMC-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.07
Rot. Bonds1

About 5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one

5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one (PubChem CID 69363809) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one
PubChem CID69363809
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(N3CCCNCC3)ccc2C1=O
InChIInChI=1S/C14H19N3O/c1-16-10-11-9-12(3-4-13(11)14(16)18)17-7-2-5-15-6-8-17/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyIWWRCPRDGVTPMC-UHFFFAOYSA-N
XLogP1.07
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)piperazin-1-yl]hexanal
CID 164865326
N-methyl-5-oxo-4-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 142407969
2-ethyl-5-piperazin-1-ylisoindole-1,3-dione
CID 117006287
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
4-methyl-8-morpholin-4-yl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 91459313
N,N-dimethyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 134580150
3-(1,4-diazepan-1-yl)aniline
CID 22478590
6-piperazin-1-yl-2,3-dihydroisoindol-1-one
CID 130366423
8-piperazin-1-yl-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 83853292

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one (CID 69363809) is 5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one is CN1Cc2cc(N3CCCNCC3)ccc2C1=O.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one?
The InChIKey is IWWRCPRDGVTPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16-10-11-9-12(3-4-13(11)14(16)18)17-7-2-5-15-6-8-17/h3-4,9,15H,2,5-8,10H2,1H3.
What are the key properties of 5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one?
5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one has a molecular weight of 245.33 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 69363809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).