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

C13H18N2O3 — CID 155288056

IUPAC(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoate
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/b7-6-
InChIKeySGLJZRRDLFDJAX-SREVYHEPSA-N
MW250.30 g/mol
LogP0.01
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-enoate

(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoate (PubChem CID 155288056) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 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-enoate.

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-enoate
PubChem CID155288056
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoate
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/b7-6-
InChIKeySGLJZRRDLFDJAX-SREVYHEPSA-N
XLogP0.01
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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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-enoate?
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-enoate (CID 155288056) is (Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoate.
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-enoate?
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-enoate 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-enoate?
The InChIKey is SGLJZRRDLFDJAX-SREVYHEPSA-N. 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/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-enoate?
(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoate has a molecular weight of 250.30 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-enoate is sourced from PubChem (CID 155288056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).