3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C15H17N3O4 — CID 70734317

IUPAC3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCOCC(CO)C1
InChIInChI=1S/C15H17N3O4/c19-9-11-8-17(5-6-22-10-11)14(20)12-7-16-13-3-1-2-4-18(13)15(12)21/h1-4,7,11,19H,5-6,8-10H2
InChIKeyXZVZOUZPVSMQOO-UHFFFAOYSA-N
MW303.32 g/mol
LogP-0.22
Rot. Bonds2

About 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 70734317) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID70734317
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCOCC(CO)C1
InChIInChI=1S/C15H17N3O4/c19-9-11-8-17(5-6-22-10-11)14(20)12-7-16-13-3-1-2-4-18(13)15(12)21/h1-4,7,11,19H,5-6,8-10H2
InChIKeyXZVZOUZPVSMQOO-UHFFFAOYSA-N
XLogP-0.22
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119580673
3-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 154570242
3-(3-ethoxypiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 47736806
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 155508258
3-(4-benzylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 16620986
ethyl 4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperazine-1-carboxylate
CID 16614782
3-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 102738479
3-(4-benzoylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 42937784
3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 46471244
3-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 46472728
3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 118763983
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110

Frequently Asked Questions

What is the IUPAC name of 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 70734317) is 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1cnc2ccccn2c1=O)N1CCOCC(CO)C1.
What is the InChIKey of 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XZVZOUZPVSMQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-9-11-8-17(5-6-22-10-11)14(20)12-7-16-13-3-1-2-4-18(13)15(12)21/h1-4,7,11,19H,5-6,8-10H2.
What are the key properties of 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 303.32 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 70734317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).