2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid

C17H22N2O4 — CID 131739175

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid
SMILESC1CCC2=NCCCN2CC1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C9H16N2.C8H6O4/c1-2-5-9-10-6-4-8-11(9)7-3-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H2;1-4H,(H,9,10)(H,11,12)
InChIKeyQSKYYWBUUZCVLC-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.75
Rot. Bonds2

About 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid (PubChem CID 131739175) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid
PubChem CID131739175
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid
SMILESC1CCC2=NCCCN2CC1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C9H16N2.C8H6O4/c1-2-5-9-10-6-4-8-11(9)7-3-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H2;1-4H,(H,9,10)(H,11,12)
InChIKeyQSKYYWBUUZCVLC-UHFFFAOYSA-N
XLogP2.75
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid (CID 131739175) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid is C1CCC2=NCCCN2CC1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid?
The InChIKey is QSKYYWBUUZCVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C8H6O4/c1-2-5-9-10-6-4-8-11(9)7-3-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H2;1-4H,(H,9,10)(H,11,12).
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid has a molecular weight of 318.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;phthalic acid is sourced from PubChem (CID 131739175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).