1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

C17H20N6O2 — CID 56918460

IUPAC1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCc1nonc1CC(=O)N1CCc2ncnc(N3CC=CC3)c2CC1
InChIInChI=1S/C17H20N6O2/c1-12-15(21-25-20-12)10-16(24)22-8-4-13-14(5-9-22)18-11-19-17(13)23-6-2-3-7-23/h2-3,11H,4-10H2,1H3
InChIKeyGJGLPRVKEARPCP-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.71
Rot. Bonds3

About 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (PubChem CID 56918460) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
PubChem CID56918460
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCc1nonc1CC(=O)N1CCc2ncnc(N3CC=CC3)c2CC1
InChIInChI=1S/C17H20N6O2/c1-12-15(21-25-20-12)10-16(24)22-8-4-13-14(5-9-22)18-11-19-17(13)23-6-2-3-7-23/h2-3,11H,4-10H2,1H3
InChIKeyGJGLPRVKEARPCP-UHFFFAOYSA-N
XLogP0.71
TPSA88.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The IUPAC name of 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (CID 56918460) is 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is Cc1nonc1CC(=O)N1CCc2ncnc(N3CC=CC3)c2CC1.
What is the InChIKey of 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The InChIKey is GJGLPRVKEARPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-12-15(21-25-20-12)10-16(24)22-8-4-13-14(5-9-22)18-11-19-17(13)23-6-2-3-7-23/h2-3,11H,4-10H2,1H3.
What are the key properties of 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone has a molecular weight of 340.39 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dihydropyrrol-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is sourced from PubChem (CID 56918460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).