N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide

C20H27N5O4 — CID 91809912

IUPACN-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
SMILESCCc1nc(-c2c3n(c(=O)n(CC(=O)NC4CCCC4)c2=O)CCCCC3)no1
InChIInChI=1S/C20H27N5O4/c1-2-16-22-18(23-29-16)17-14-10-4-3-7-11-24(14)20(28)25(19(17)27)12-15(26)21-13-8-5-6-9-13/h13H,2-12H2,1H3,(H,21,26)
InChIKeyMIZGSWTWHWXWDO-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.41
Rot. Bonds5

About N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide

N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide (PubChem CID 91809912) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
PubChem CID91809912
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC NameN-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
SMILESCCc1nc(-c2c3n(c(=O)n(CC(=O)NC4CCCC4)c2=O)CCCCC3)no1
InChIInChI=1S/C20H27N5O4/c1-2-16-22-18(23-29-16)17-14-10-4-3-7-11-24(14)20(28)25(19(17)27)12-15(26)21-13-8-5-6-9-13/h13H,2-12H2,1H3,(H,21,26)
InChIKeyMIZGSWTWHWXWDO-UHFFFAOYSA-N
XLogP1.41
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide?
The IUPAC name of N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide (CID 91809912) is N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide is CCc1nc(-c2c3n(c(=O)n(CC(=O)NC4CCCC4)c2=O)CCCCC3)no1.
What is the InChIKey of N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide?
The InChIKey is MIZGSWTWHWXWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-2-16-22-18(23-29-16)17-14-10-4-3-7-11-24(14)20(28)25(19(17)27)12-15(26)21-13-8-5-6-9-13/h13H,2-12H2,1H3,(H,21,26).
What are the key properties of N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide?
N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide has a molecular weight of 401.47 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide is sourced from PubChem (CID 91809912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).