3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C20H24N6O3 — CID 138808537

IUPAC3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)c1nc(CN2CCCN(C(=O)c3cnc4ccccn4c3=O)CC2)no1
InChIInChI=1S/C20H24N6O3/c1-14(2)18-22-16(23-29-18)13-24-7-5-8-25(11-10-24)19(27)15-12-21-17-6-3-4-9-26(17)20(15)28/h3-4,6,9,12,14H,5,7-8,10-11,13H2,1-2H3
InChIKeyWMHDVNDYNUKACQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.55
Rot. Bonds4

About 3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 138808537) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID138808537
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)c1nc(CN2CCCN(C(=O)c3cnc4ccccn4c3=O)CC2)no1
InChIInChI=1S/C20H24N6O3/c1-14(2)18-22-16(23-29-18)13-24-7-5-8-25(11-10-24)19(27)15-12-21-17-6-3-4-9-26(17)20(15)28/h3-4,6,9,12,14H,5,7-8,10-11,13H2,1-2H3
InChIKeyWMHDVNDYNUKACQ-UHFFFAOYSA-N
XLogP1.55
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 138808537) is 3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is CC(C)c1nc(CN2CCCN(C(=O)c3cnc4ccccn4c3=O)CC2)no1.
What is the InChIKey of 3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WMHDVNDYNUKACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-14(2)18-22-16(23-29-18)13-24-7-5-8-25(11-10-24)19(27)15-12-21-17-6-3-4-9-26(17)20(15)28/h3-4,6,9,12,14H,5,7-8,10-11,13H2,1-2H3.
What are the key properties of 3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 396.45 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 138808537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).