N-(2,4-difluorophenyl)-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

C21H21F2N5O4 — CID 91810149

IUPACN-(2,4-difluorophenyl)-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)Nc4ccc(F)cc4F)c2=O)CCCCC3)no1
InChIInChI=1S/C21H21F2N5O4/c1-2-17-25-19(26-32-17)18-15-6-4-3-5-9-27(15)21(31)28(20(18)30)11-16(29)24-14-8-7-12(22)10-13(14)23/h7-8,10H,2-6,9,11H2,1H3,(H,24,29)
InChIKeyUZOVHVQDKYECKF-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.27
Rot. Bonds5

About N-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 91810149) has the molecular formula C21H21F2N5O4 and a molecular weight of 445.43 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 CID91810149
Molecular FormulaC21H21F2N5O4
Molecular Weight445.43 g/mol
Exact Mass445.16
IUPAC NameN-(2,4-difluorophenyl)-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)Nc4ccc(F)cc4F)c2=O)CCCCC3)no1
InChIInChI=1S/C21H21F2N5O4/c1-2-17-25-19(26-32-17)18-15-6-4-3-5-9-27(15)21(31)28(20(18)30)11-16(29)24-14-8-7-12(22)10-13(14)23/h7-8,10H,2-6,9,11H2,1H3,(H,24,29)
InChIKeyUZOVHVQDKYECKF-UHFFFAOYSA-N
XLogP2.27
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,4-difluorophenyl)-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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Related Compounds

N-(2,3-dimethylphenyl)-2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]acetamide
CID 91890512
2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 91890504
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 91917342
N-cyclohexyl-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 91809995
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
4-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
CID 91809773
N-(2-chloro-4-methylphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]acetamide
CID 91810080
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(4-methylphenyl)acetamide
CID 91809953
2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]-N-phenylacetamide
CID 91809820
N-(3,4-dimethylphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]acetamide
CID 91809959
N-(3-chlorophenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]acetamide
CID 91810076
N-(3,4-dimethoxyphenyl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidin-2-yl]acetamide
CID 91810120

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 91810149) is N-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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)Nc4ccc(F)cc4F)c2=O)CCCCC3)no1.
What is the InChIKey of N-(2,4-difluorophenyl)-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 UZOVHVQDKYECKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O4/c1-2-17-25-19(26-32-17)18-15-6-4-3-5-9-27(15)21(31)28(20(18)30)11-16(29)24-14-8-7-12(22)10-13(14)23/h7-8,10H,2-6,9,11H2,1H3,(H,24,29).
What are the key properties of N-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 445.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-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 91810149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).