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

C12H14ClN3O — CID 11665991

IUPAC8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one
SMILESO=C1NC2CNCCCN2c2cccc(Cl)c21
InChIInChI=1S/C12H14ClN3O/c13-8-3-1-4-9-11(8)12(17)15-10-7-14-5-2-6-16(9)10/h1,3-4,10,14H,2,5-7H2,(H,15,17)
InChIKeyHRJQEYYNXILSJI-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.21
Rot. Bonds

About 8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one

8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one (PubChem CID 11665991) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one.

Molecular Properties

Compound Name8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one
PubChem CID11665991
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one
SMILESO=C1NC2CNCCCN2c2cccc(Cl)c21
InChIInChI=1S/C12H14ClN3O/c13-8-3-1-4-9-11(8)12(17)15-10-7-14-5-2-6-16(9)10/h1,3-4,10,14H,2,5-7H2,(H,15,17)
InChIKeyHRJQEYYNXILSJI-UHFFFAOYSA-N
XLogP1.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one?
The IUPAC name of 8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one (CID 11665991) is 8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one.
What is the SMILES notation for 8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one?
The canonical SMILES for 8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one is O=C1NC2CNCCCN2c2cccc(Cl)c21.
What is the InChIKey of 8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one?
The InChIKey is HRJQEYYNXILSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-8-3-1-4-9-11(8)12(17)15-10-7-14-5-2-6-16(9)10/h1,3-4,10,14H,2,5-7H2,(H,15,17).
What are the key properties of 8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one?
8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one has a molecular weight of 251.72 g/mol, XLogP of 1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,2-a]quinazolin-7-one is sourced from PubChem (CID 11665991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).