methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

C15H21N3O5 — CID 54709849

IUPACmethyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCCC2N1CCOCC1
InChIInChI=1S/C15H21N3O5/c1-22-15(21)11-12(19)14(20)18-5-3-2-4-10(13(18)16-11)17-6-8-23-9-7-17/h10,19H,2-9H2,1H3
InChIKeyMFHOZVOHQMSPFS-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.29
Rot. Bonds2

About methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 54709849) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
PubChem CID54709849
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Namemethyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c(=O)c1O)CCCCC2N1CCOCC1
InChIInChI=1S/C15H21N3O5/c1-22-15(21)11-12(19)14(20)18-5-3-2-4-10(13(18)16-11)17-6-8-23-9-7-17/h10,19H,2-9H2,1H3
InChIKeyMFHOZVOHQMSPFS-UHFFFAOYSA-N
XLogP0.29
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The IUPAC name of methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 54709849) is methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The canonical SMILES for methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is COC(=O)c1nc2n(c(=O)c1O)CCCCC2N1CCOCC1.
What is the InChIKey of methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The InChIKey is MFHOZVOHQMSPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-22-15(21)11-12(19)14(20)18-5-3-2-4-10(13(18)16-11)17-6-8-23-9-7-17/h10,19H,2-9H2,1H3.
What are the key properties of methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-10-morpholin-4-yl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 54709849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).