N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

C15H19N5O3 — CID 94795824

IUPACN-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESO=[N+]([O-])c1c(NC[C@H]2CN3CCC[C@@H]3CO2)nc2ccccn12
InChIInChI=1S/C15H19N5O3/c21-20(22)15-14(17-13-5-1-2-7-19(13)15)16-8-12-9-18-6-3-4-11(18)10-23-12/h1-2,5,7,11-12,16H,3-4,6,8-10H2/t11-,12+/m1/s1
InChIKeyBCBWZWHJUWXEHY-NEPJUHHUSA-N
MW317.35 g/mol
LogP1.52
Rot. Bonds4

About N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine

N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (PubChem CID 94795824) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
PubChem CID94795824
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC NameN-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
SMILESO=[N+]([O-])c1c(NC[C@H]2CN3CCC[C@@H]3CO2)nc2ccccn12
InChIInChI=1S/C15H19N5O3/c21-20(22)15-14(17-13-5-1-2-7-19(13)15)16-8-12-9-18-6-3-4-11(18)10-23-12/h1-2,5,7,11-12,16H,3-4,6,8-10H2/t11-,12+/m1/s1
InChIKeyBCBWZWHJUWXEHY-NEPJUHHUSA-N
XLogP1.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The IUPAC name of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine (CID 94795824) is N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine.
What is the SMILES notation for N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The canonical SMILES for N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is O=[N+]([O-])c1c(NC[C@H]2CN3CCC[C@@H]3CO2)nc2ccccn12.
What is the InChIKey of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
The InChIKey is BCBWZWHJUWXEHY-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H19N5O3/c21-20(22)15-14(17-13-5-1-2-7-19(13)15)16-8-12-9-18-6-3-4-11(18)10-23-12/h1-2,5,7,11-12,16H,3-4,6,8-10H2/t11-,12+/m1/s1.
What are the key properties of N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine?
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine has a molecular weight of 317.35 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-nitroimidazo[1,2-a]pyridin-2-amine is sourced from PubChem (CID 94795824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).