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

C12H14ClN3O — CID 53240726

IUPAC8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CNCCN2c2cccc(Cl)c2N1
InChIInChI=1S/C12H14ClN3O/c13-9-2-1-3-10-12(9)15-11(17)6-8-7-14-4-5-16(8)10/h1-3,8,14H,4-7H2,(H,15,17)
InChIKeyUTRQYOKSGCHNNP-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.46
Rot. Bonds

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

8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (PubChem CID 53240726) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
PubChem CID53240726
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CNCCN2c2cccc(Cl)c2N1
InChIInChI=1S/C12H14ClN3O/c13-9-2-1-3-10-12(9)15-11(17)6-8-7-14-4-5-16(8)10/h1-3,8,14H,4-7H2,(H,15,17)
InChIKeyUTRQYOKSGCHNNP-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The IUPAC name of 8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (CID 53240726) is 8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is O=C1CC2CNCCN2c2cccc(Cl)c2N1.
What is the InChIKey of 8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The InChIKey is UTRQYOKSGCHNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-9-2-1-3-10-12(9)15-11(17)6-8-7-14-4-5-16(8)10/h1-3,8,14H,4-7H2,(H,15,17).
What are the key properties of 8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one has a molecular weight of 251.72 g/mol, XLogP of 1.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 53240726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).