N-(4-fluorophenyl)-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

C20H20FN5O4 — CID 91809983

IUPACN-(4-fluorophenyl)-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
SMILESCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4ccc(F)cc4)c2=O)CCCCC3)no1
InChIInChI=1S/C20H20FN5O4/c1-12-22-18(24-30-12)17-15-5-3-2-4-10-25(15)20(29)26(19(17)28)11-16(27)23-14-8-6-13(21)7-9-14/h6-9H,2-5,10-11H2,1H3,(H,23,27)
InChIKeyRUBIDWLUDVAOOC-UHFFFAOYSA-N
MW413.41 g/mol
LogP1.87
Rot. Bonds4

About N-(4-fluorophenyl)-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

N-(4-fluorophenyl)-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 (PubChem CID 91809983) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-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.

Molecular Properties

Compound NameN-(4-fluorophenyl)-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
PubChem CID91809983
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC NameN-(4-fluorophenyl)-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
SMILESCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4ccc(F)cc4)c2=O)CCCCC3)no1
InChIInChI=1S/C20H20FN5O4/c1-12-22-18(24-30-12)17-15-5-3-2-4-10-25(15)20(29)26(19(17)28)11-16(27)23-14-8-6-13(21)7-9-14/h6-9H,2-5,10-11H2,1H3,(H,23,27)
InChIKeyRUBIDWLUDVAOOC-UHFFFAOYSA-N
XLogP1.87
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-fluorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-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?
The IUPAC name of N-(4-fluorophenyl)-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 91809983) is N-(4-fluorophenyl)-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.
What is the SMILES notation for N-(4-fluorophenyl)-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?
The canonical SMILES for N-(4-fluorophenyl)-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 is Cc1nc(-c2c3n(c(=O)n(CC(=O)Nc4ccc(F)cc4)c2=O)CCCCC3)no1.
What is the InChIKey of N-(4-fluorophenyl)-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?
The InChIKey is RUBIDWLUDVAOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-12-22-18(24-30-12)17-15-5-3-2-4-10-25(15)20(29)26(19(17)28)11-16(27)23-14-8-6-13(21)7-9-14/h6-9H,2-5,10-11H2,1H3,(H,23,27).
What are the key properties of N-(4-fluorophenyl)-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?
N-(4-fluorophenyl)-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 has a molecular weight of 413.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-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 is sourced from PubChem (CID 91809983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).