(8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol

C8H16N2O — CID 131022422

IUPAC(8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol
SMILESO[C@@H]1C[C@H]2CNCCCN2C1
InChIInChI=1S/C8H16N2O/c11-8-4-7-5-9-2-1-3-10(7)6-8/h7-9,11H,1-6H2/t7-,8+/m0/s1
InChIKeyPGRHQDUMNLXFBU-JGVFFNPUSA-N
MW156.23 g/mol
LogP-0.59
Rot. Bonds

About (8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol

(8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol (PubChem CID 131022422) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is (8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol.

Molecular Properties

Compound Name(8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol
PubChem CID131022422
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name(8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol
SMILESO[C@@H]1C[C@H]2CNCCCN2C1
InChIInChI=1S/C8H16N2O/c11-8-4-7-5-9-2-1-3-10(7)6-8/h7-9,11H,1-6H2/t7-,8+/m0/s1
InChIKeyPGRHQDUMNLXFBU-JGVFFNPUSA-N
XLogP-0.59
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol?
The IUPAC name of (8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol (CID 131022422) is (8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol.
What is the SMILES notation for (8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol?
The canonical SMILES for (8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol is O[C@@H]1C[C@H]2CNCCCN2C1.
What is the InChIKey of (8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol?
The InChIKey is PGRHQDUMNLXFBU-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H16N2O/c11-8-4-7-5-9-2-1-3-10(7)6-8/h7-9,11H,1-6H2/t7-,8+/m0/s1.
What are the key properties of (8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol?
(8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol has a molecular weight of 156.23 g/mol, XLogP of -0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9aS)-2,3,4,5,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-8-ol is sourced from PubChem (CID 131022422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).