4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one

C8H14N2O2 — CID 146158050

IUPAC4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one
SMILESNC1COCC2CCCN2C1=O
InChIInChI=1S/C8H14N2O2/c9-7-5-12-4-6-2-1-3-10(6)8(7)11/h6-7H,1-5,9H2
InChIKeyKLKVNDMQZMIJIL-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.67
Rot. Bonds

About 4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one

4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one (PubChem CID 146158050) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one
PubChem CID146158050
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one
SMILESNC1COCC2CCCN2C1=O
InChIInChI=1S/C8H14N2O2/c9-7-5-12-4-6-2-1-3-10(6)8(7)11/h6-7H,1-5,9H2
InChIKeyKLKVNDMQZMIJIL-UHFFFAOYSA-N
XLogP-0.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one (CID 146158050) is 4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one is NC1COCC2CCCN2C1=O.
What is the InChIKey of 4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one?
The InChIKey is KLKVNDMQZMIJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c9-7-5-12-4-6-2-1-3-10(6)8(7)11/h6-7H,1-5,9H2.
What are the key properties of 4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one?
4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one has a molecular weight of 170.21 g/mol, XLogP of -0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazepin-5-one is sourced from PubChem (CID 146158050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).