4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium

C15H19N5O4 — CID 10936523

IUPAC4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILESO=[N+]([O-])c1ccc(C2CCCCN3CCCNC23)c2c1no[n+]2[O-]
InChIInChI=1S/C15H19N5O4/c21-19(22)12-6-5-10(14-13(12)17-24-20(14)23)11-4-1-2-8-18-9-3-7-16-15(11)18/h5-6,11,15-16H,1-4,7-9H2
InChIKeyWJDFUPHSULLGHT-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.26
Rot. Bonds2

About 4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium

4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium (PubChem CID 10936523) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium.

Molecular Properties

Compound Name4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
PubChem CID10936523
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILESO=[N+]([O-])c1ccc(C2CCCCN3CCCNC23)c2c1no[n+]2[O-]
InChIInChI=1S/C15H19N5O4/c21-19(22)12-6-5-10(14-13(12)17-24-20(14)23)11-4-1-2-8-18-9-3-7-16-15(11)18/h5-6,11,15-16H,1-4,7-9H2
InChIKeyWJDFUPHSULLGHT-UHFFFAOYSA-N
XLogP1.26
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The IUPAC name of 4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium (CID 10936523) is 4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium.
What is the SMILES notation for 4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The canonical SMILES for 4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium is O=[N+]([O-])c1ccc(C2CCCCN3CCCNC23)c2c1no[n+]2[O-].
What is the InChIKey of 4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The InChIKey is WJDFUPHSULLGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c21-19(22)12-6-5-10(14-13(12)17-24-20(14)23)11-4-1-2-8-18-9-3-7-16-15(11)18/h5-6,11,15-16H,1-4,7-9H2.
What are the key properties of 4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium?
4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium has a molecular weight of 333.35 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium is sourced from PubChem (CID 10936523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).