methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate

C14H21N2O4+ — CID 155723685

IUPACmethyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate
SMILESCOOC(=O)/C=C\C(=O)[N+]12CCCCCC1=NCCC2
InChIInChI=1S/C14H21N2O4/c1-19-20-14(18)8-7-13(17)16-10-4-2-3-6-12(16)15-9-5-11-16/h7-8H,2-6,9-11H2,1H3/q+1/b8-7-
InChIKeyKFIWXRRKORCAFS-FPLPWBNLSA-N
MW281.33 g/mol
LogP1.37
Rot. Bonds3

About methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate

methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate (PubChem CID 155723685) has the molecular formula C14H21N2O4+ and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate.

Molecular Properties

Compound Namemethyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate
PubChem CID155723685
Molecular FormulaC14H21N2O4+
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Namemethyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate
SMILESCOOC(=O)/C=C\C(=O)[N+]12CCCCCC1=NCCC2
InChIInChI=1S/C14H21N2O4/c1-19-20-14(18)8-7-13(17)16-10-4-2-3-6-12(16)15-9-5-11-16/h7-8H,2-6,9-11H2,1H3/q+1/b8-7-
InChIKeyKFIWXRRKORCAFS-FPLPWBNLSA-N
XLogP1.37
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate with MolForge

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Related Compounds

(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoate
CID 155288056
(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid
CID 155288057

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate?
The IUPAC name of methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate (CID 155723685) is methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate.
What is the SMILES notation for methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate?
The canonical SMILES for methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate is COOC(=O)/C=C\C(=O)[N+]12CCCCCC1=NCCC2.
What is the InChIKey of methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate?
The InChIKey is KFIWXRRKORCAFS-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H21N2O4/c1-19-20-14(18)8-7-13(17)16-10-4-2-3-6-12(16)15-9-5-11-16/h7-8H,2-6,9-11H2,1H3/q+1/b8-7-.
What are the key properties of methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate?
methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate has a molecular weight of 281.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-eneperoxoate is sourced from PubChem (CID 155723685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).