3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one

C11H14N4O — CID 19845922

IUPAC3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one
SMILES[N-]=[N+]=NC1CCCC2CC=CC=C2NC1=O
InChIInChI=1S/C11H14N4O/c12-15-14-10-7-3-5-8-4-1-2-6-9(8)13-11(10)16/h1-2,6,8,10H,3-5,7H2,(H,13,16)
InChIKeyYVMLXJBRLRTCHV-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.43
Rot. Bonds1

About 3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one

3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one (PubChem CID 19845922) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one.

Molecular Properties

Compound Name3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one
PubChem CID19845922
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one
SMILES[N-]=[N+]=NC1CCCC2CC=CC=C2NC1=O
InChIInChI=1S/C11H14N4O/c12-15-14-10-7-3-5-8-4-1-2-6-9(8)13-11(10)16/h1-2,6,8,10H,3-5,7H2,(H,13,16)
InChIKeyYVMLXJBRLRTCHV-UHFFFAOYSA-N
XLogP2.43
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 172713565
2-(2-oxo-1,3,4,5,5a,6-hexahydro-1-benzazepin-3-yl)isoindole-1,3-dione
CID 175194064
3-azidoazepan-2-one;molecular hydrogen
CID 167688750
(3S)-3-azido-8-phenyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129405726
N-(2,3,3a,4-tetrahydro-1H-indole-2-carbonylimino)-2,3,3a,4-tetrahydro-1H-indole-2-carboxamide
CID 175409928
2,3,4,5,5a,6-hexahydro-1H-1-benzazepin-3-amine
CID 172719182
1,3,3a,4-tetrahydroindol-2-one;benzamide
CID 159433267
1,2,3,4,4a,5-hexahydronaphthalen-1-amine
CID 139821666
1,2,3,4,4a,5-hexahydronaphthalen-1-ol
CID 91026557
butyl 2-(6-azido-7-oxoazepan-2-yl)-2-phenylacetate
CID 57323537
2-(oxan-2-yl)-2,3,3a,4-tetrahydro-1H-indole
CID 151869351
2,3,3a,4-tetrahydro-1H-indazole
CID 22078070

Frequently Asked Questions

What is the IUPAC name of 3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one?
The IUPAC name of 3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one (CID 19845922) is 3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one.
What is the SMILES notation for 3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one?
The canonical SMILES for 3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one is [N-]=[N+]=NC1CCCC2CC=CC=C2NC1=O.
What is the InChIKey of 3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one?
The InChIKey is YVMLXJBRLRTCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c12-15-14-10-7-3-5-8-4-1-2-6-9(8)13-11(10)16/h1-2,6,8,10H,3-5,7H2,(H,13,16).
What are the key properties of 3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one?
3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one has a molecular weight of 218.26 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-3,4,5,6,6a,7-hexahydro-1H-1-benzazocin-2-one is sourced from PubChem (CID 19845922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).