6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one

C12H23N3O — CID 115100535

IUPAC6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one
SMILESCN1CCCC1N1CCNCC(C)(C)C1=O
InChIInChI=1S/C12H23N3O/c1-12(2)9-13-6-8-15(11(12)16)10-5-4-7-14(10)3/h10,13H,4-9H2,1-3H3
InChIKeyLFEUULKIPOACSM-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.50
Rot. Bonds1

About 6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one

6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one (PubChem CID 115100535) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one
PubChem CID115100535
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one
SMILESCN1CCCC1N1CCNCC(C)(C)C1=O
InChIInChI=1S/C12H23N3O/c1-12(2)9-13-6-8-15(11(12)16)10-5-4-7-14(10)3/h10,13H,4-9H2,1-3H3
InChIKeyLFEUULKIPOACSM-UHFFFAOYSA-N
XLogP0.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,6-dimethyl-4-(thiolan-2-yl)-1,4-diazepan-5-one
CID 115100533
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100525
1-(1-methylpiperidin-2-yl)-1,4-diazepan-2-one
CID 115101846
6,6-dimethyl-4-propan-2-yl-1,4-diazepan-5-one
CID 83696982
6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one
CID 115100520
6,6-dimethyl-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 83699633
6-methyl-1,4-diazabicyclo[4.1.0]heptan-7-one
CID 141144834
4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one
CID 115100457
2-(1-ethylpyrrolidin-2-yl)-7,7-dimethyl-1,2,5-thiadiazepane 1,1-dioxide
CID 115101151
3,3-dimethyl-1-piperidin-4-ylazetidin-2-one
CID 139026299
3,3-dimethylazepan-4-one
CID 123496813
1-(2,2-dimethylpiperazin-1-yl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 114239067

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one (CID 115100535) is 6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one is CN1CCCC1N1CCNCC(C)(C)C1=O.
What is the InChIKey of 6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one?
The InChIKey is LFEUULKIPOACSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-12(2)9-13-6-8-15(11(12)16)10-5-4-7-14(10)3/h10,13H,4-9H2,1-3H3.
What are the key properties of 6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one?
6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one has a molecular weight of 225.34 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-(1-methylpyrrolidin-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 115100535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).