3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one

C9H16N2O — CID 565959

IUPAC3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one
SMILESO=C1CC2CCCCN2CCN1
InChIInChI=1S/C9H16N2O/c12-9-7-8-3-1-2-5-11(8)6-4-10-9/h8H,1-7H2,(H,10,12)
InChIKeyBSRKEGXLHDDNPM-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.36
Rot. Bonds

About 3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one

3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one (PubChem CID 565959) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one.

Molecular Properties

Compound Name3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one
PubChem CID565959
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one
SMILESO=C1CC2CCCCN2CCN1
InChIInChI=1S/C9H16N2O/c12-9-7-8-3-1-2-5-11(8)6-4-10-9/h8H,1-7H2,(H,10,12)
InChIKeyBSRKEGXLHDDNPM-UHFFFAOYSA-N
XLogP0.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one?
The IUPAC name of 3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one (CID 565959) is 3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one.
What is the SMILES notation for 3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one?
The canonical SMILES for 3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one is O=C1CC2CCCCN2CCN1.
What is the InChIKey of 3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one?
The InChIKey is BSRKEGXLHDDNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c12-9-7-8-3-1-2-5-11(8)6-4-10-9/h8H,1-7H2,(H,10,12).
What are the key properties of 3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one?
3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one has a molecular weight of 168.24 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepin-2-one is sourced from PubChem (CID 565959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).