2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium

C25H30N2O3 — CID 121434585

IUPAC2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=NCCC[NH+]2CC1.CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C16H14O3.C9H16N2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-2-5-9-10-6-4-8-11(9)7-3-1/h2-11H,1H3,(H,18,19);1-8H2
InChIKeyFZTGYFVYKYGGHJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.02
Rot. Bonds4

About 2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium

2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 121434585) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
PubChem CID121434585
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=NCCC[NH+]2CC1.CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C16H14O3.C9H16N2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-2-5-9-10-6-4-8-11(9)7-3-1/h2-11H,1H3,(H,18,19);1-8H2
InChIKeyFZTGYFVYKYGGHJ-UHFFFAOYSA-N
XLogP2.02
TPSA74.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium (CID 121434585) is 2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=NCCC[NH+]2CC1.CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?
The InChIKey is FZTGYFVYKYGGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3.C9H16N2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-2-5-9-10-6-4-8-11(9)7-3-1/h2-11H,1H3,(H,18,19);1-8H2.
What are the key properties of 2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?
2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 406.53 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 121434585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).