1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione

C13H12N2O2 — CID 141389952

IUPAC1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
SMILESO=C1CC2=c3ccccc3=CCN2C(=O)CN1
InChIInChI=1S/C13H12N2O2/c16-12-7-11-10-4-2-1-3-9(10)5-6-15(11)13(17)8-14-12/h1-5H,6-8H2,(H,14,16)
InChIKeyCHPFUOWDPISBKG-UHFFFAOYSA-N
MW228.25 g/mol
LogP-1.06
Rot. Bonds

About 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione

1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione (PubChem CID 141389952) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione.

Molecular Properties

Compound Name1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
PubChem CID141389952
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
SMILESO=C1CC2=c3ccccc3=CCN2C(=O)CN1
InChIInChI=1S/C13H12N2O2/c16-12-7-11-10-4-2-1-3-9(10)5-6-15(11)13(17)8-14-12/h1-5H,6-8H2,(H,14,16)
InChIKeyCHPFUOWDPISBKG-UHFFFAOYSA-N
XLogP-1.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione with MolForge

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Related Compounds

aziridin-2-one;naphthalene
CID 20975737
1-naphthalen-1-ylpiperazine-2,5-dione
CID 64955278
1-(2-bromophenyl)-1,4-diazepane-2,5-dione
CID 64962319
1-(2-propan-2-ylphenyl)piperazine-2,5-dione
CID 64955597
1-(4-fluorophenyl)piperazine-2,5-dione
CID 64955202
1-(2-acetylphenyl)piperazine-2,5-dione
CID 84695483
1-[2-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 64955519
1-naphthalen-1-yl-1,4-diazepane-2,5-dione
CID 64956427
methanethiol;1-methyl-2,3-dihydronaphthalene
CID 143782367
2,4-dihydro-1H-isoquinolin-3-one;ethane;methane
CID 158727662
1-[2-(1-aminopropan-2-yl)phenyl]piperazine-2,5-dione
CID 117370677
1-(3-aminophenyl)piperazine-2,5-dione
CID 82512416

Frequently Asked Questions

What is the IUPAC name of 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?
The IUPAC name of 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione (CID 141389952) is 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione.
What is the SMILES notation for 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?
The canonical SMILES for 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione is O=C1CC2=c3ccccc3=CCN2C(=O)CN1.
What is the InChIKey of 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?
The InChIKey is CHPFUOWDPISBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-12-7-11-10-4-2-1-3-9(10)5-6-15(11)13(17)8-14-12/h1-5H,6-8H2,(H,14,16).
What are the key properties of 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?
1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione has a molecular weight of 228.25 g/mol, XLogP of -1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,7-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione is sourced from PubChem (CID 141389952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).