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

C22H24N4O3 — CID 25387398

IUPAC2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESN#Cc1c2n(c(=O)n(CC(=O)N[C@@H]3CCCc4ccccc43)c1=O)CCCCC2
InChIInChI=1S/C22H24N4O3/c23-13-17-19-11-2-1-5-12-25(19)22(29)26(21(17)28)14-20(27)24-18-10-6-8-15-7-3-4-9-16(15)18/h3-4,7,9,18H,1-2,5-6,8,10-12,14H2,(H,24,27)/t18-/m1/s1
InChIKeyOEXFFWAVHLAGSK-GOSISDBHSA-N
MW392.46 g/mol
LogP1.80
Rot. Bonds3

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

2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 25387398) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID25387398
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESN#Cc1c2n(c(=O)n(CC(=O)N[C@@H]3CCCc4ccccc43)c1=O)CCCCC2
InChIInChI=1S/C22H24N4O3/c23-13-17-19-11-2-1-5-12-25(19)22(29)26(21(17)28)14-20(27)24-18-10-6-8-15-7-3-4-9-16(15)18/h3-4,7,9,18H,1-2,5-6,8,10-12,14H2,(H,24,27)/t18-/m1/s1
InChIKeyOEXFFWAVHLAGSK-GOSISDBHSA-N
XLogP1.80
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 24587471
2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 9355126
2-(2,5-dioxopyrrolidin-1-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7819453
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876686
2-(2-methylpiperidin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51170933
2-[5-fluoro-2,6-dioxo-3-[(2S)-oxolan-2-yl]pyrimidin-1-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41139391
2-[5-fluoro-2,6-dioxo-3-[(2S)-oxolan-2-yl]pyrimidin-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41139392
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7802621
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55402922
2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7823957
2-(4-cyano-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide
CID 9355085
2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 17415768

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 25387398) is 2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is N#Cc1c2n(c(=O)n(CC(=O)N[C@@H]3CCCc4ccccc43)c1=O)CCCCC2.
What is the InChIKey of 2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is OEXFFWAVHLAGSK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-13-17-19-11-2-1-5-12-25(19)22(29)26(21(17)28)14-20(27)24-18-10-6-8-15-7-3-4-9-16(15)18/h3-4,7,9,18H,1-2,5-6,8,10-12,14H2,(H,24,27)/t18-/m1/s1.
What are the key properties of 2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 392.46 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 25387398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).