2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C22H23N3O3 — CID 18088555

IUPAC2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCCC2c2ccc3c(c2)OCCCO3)nc2ccccn12
InChIInChI=1S/C22H23N3O3/c26-22-14-17(23-21-6-1-2-10-25(21)22)15-24-9-3-5-18(24)16-7-8-19-20(13-16)28-12-4-11-27-19/h1-2,6-8,10,13-14,18H,3-5,9,11-12,15H2
InChIKeyLDKKLDAOPOPWLM-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.19
Rot. Bonds3

About 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 18088555) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID18088555
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCCC2c2ccc3c(c2)OCCCO3)nc2ccccn12
InChIInChI=1S/C22H23N3O3/c26-22-14-17(23-21-6-1-2-10-25(21)22)15-24-9-3-5-18(24)16-7-8-19-20(13-16)28-12-4-11-27-19/h1-2,6-8,10,13-14,18H,3-5,9,11-12,15H2
InChIKeyLDKKLDAOPOPWLM-UHFFFAOYSA-N
XLogP3.19
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9399600
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62046354
6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 27074389
2-[(2-methylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18087389
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 47521726
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 71898806
5-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 17418366
2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 136564223
9-methyl-2-[[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95283627
2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 56802658
2-[[(2R,4R)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 99847632
2-[(4-hydroxypiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42883595

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 18088555) is 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2CCCC2c2ccc3c(c2)OCCCO3)nc2ccccn12.
What is the InChIKey of 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LDKKLDAOPOPWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c26-22-14-17(23-21-6-1-2-10-25(21)22)15-24-9-3-5-18(24)16-7-8-19-20(13-16)28-12-4-11-27-19/h1-2,6-8,10,13-14,18H,3-5,9,11-12,15H2.
What are the key properties of 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 377.44 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 18088555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).