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

C13H19N2O3+ — CID 155288057

IUPAC(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)[N+]12CCCCCC1=NCCC2
InChIInChI=1S/C13H18N2O3/c16-12(6-7-13(17)18)15-9-3-1-2-5-11(15)14-8-4-10-15/h6-7H,1-5,8-10H2/p+1/b7-6-
InChIKeySGLJZRRDLFDJAX-SREVYHEPSA-O
MW251.31 g/mol
LogP1.35
Rot. Bonds2

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

(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid (PubChem CID 155288057) has the molecular formula C13H19N2O3+ and a molecular weight of 251.31 g/mol. Its IUPAC name is (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid
PubChem CID155288057
Molecular FormulaC13H19N2O3+
Molecular Weight251.31 g/mol
Exact Mass251.14
IUPAC Name(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)[N+]12CCCCCC1=NCCC2
InChIInChI=1S/C13H18N2O3/c16-12(6-7-13(17)18)15-9-3-1-2-5-11(15)14-8-4-10-15/h6-7H,1-5,8-10H2/p+1/b7-6-
InChIKeySGLJZRRDLFDJAX-SREVYHEPSA-O
XLogP1.35
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepine;prop-2-enoic acid
CID 161643540
2,4-Hexadienoic acid, (2E,4E)-, compd. with 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (1:1)
CID 6454730
7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(Z)-but-2-enedioic acid
CID 5355645
4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 152560099
(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
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
(E)-but-2-enedioic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 172862363
7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine;(E)-but-2-enedioic acid
CID 6508377

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (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) is (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)[N+]12CCCCCC1=NCCC2.
What is the InChIKey of (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid?
The InChIKey is SGLJZRRDLFDJAX-SREVYHEPSA-O. The full InChI is InChI=1S/C13H18N2O3/c16-12(6-7-13(17)18)15-9-3-1-2-5-11(15)14-8-4-10-15/h6-7H,1-5,8-10H2/p+1/b7-6-.
What are the key properties of (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid?
(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 155288057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).