11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

C13H17N3O — CID 11615565

IUPAC11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESCc1cccc2c1N1CCNCCC1NC2=O
InChIInChI=1S/C13H17N3O/c1-9-3-2-4-10-12(9)16-8-7-14-6-5-11(16)15-13(10)17/h2-4,11,14H,5-8H2,1H3,(H,15,17)
InChIKeyRGGUMIURRSFPSN-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.86
Rot. Bonds

About 11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (PubChem CID 11615565) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.

Molecular Properties

Compound Name11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
PubChem CID11615565
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESCc1cccc2c1N1CCNCCC1NC2=O
InChIInChI=1S/C13H17N3O/c1-9-3-2-4-10-12(9)16-8-7-14-6-5-11(16)15-13(10)17/h2-4,11,14H,5-8H2,1H3,(H,15,17)
InChIKeyRGGUMIURRSFPSN-UHFFFAOYSA-N
XLogP0.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The IUPAC name of 11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (CID 11615565) is 11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.
What is the SMILES notation for 11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The canonical SMILES for 11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is Cc1cccc2c1N1CCNCCC1NC2=O.
What is the InChIKey of 11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The InChIKey is RGGUMIURRSFPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-3-2-4-10-12(9)16-8-7-14-6-5-11(16)15-13(10)17/h2-4,11,14H,5-8H2,1H3,(H,15,17).
What are the key properties of 11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one has a molecular weight of 231.30 g/mol, XLogP of 0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is sourced from PubChem (CID 11615565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).