(6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one

C20H23N3O2 — CID 137183840

IUPAC(6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one
SMILESCC(=O)/C1=C/N(C(C)C)CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C20H23N3O2/c1-13(2)23-10-9-18-17(11-16(12-23)14(3)24)20(25)22-19(21-18)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,21,22,25)/b16-12+
InChIKeyFICJGDZFPRLXFO-FOWTUZBSSA-N
MW337.42 g/mol
LogP2.72
Rot. Bonds3

About (6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one

(6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one (PubChem CID 137183840) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one.

Molecular Properties

Compound Name(6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one
PubChem CID137183840
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one
SMILESCC(=O)/C1=C/N(C(C)C)CCc2nc(-c3ccccc3)[nH]c(=O)c2C1
InChIInChI=1S/C20H23N3O2/c1-13(2)23-10-9-18-17(11-16(12-23)14(3)24)20(25)22-19(21-18)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,21,22,25)/b16-12+
InChIKeyFICJGDZFPRLXFO-FOWTUZBSSA-N
XLogP2.72
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-acetyl-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135478590
(6E)-6-acetyl-8-benzyl-2-methylsulfanyl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one
CID 137183857
2-phenyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920104
6-(2-methoxybenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135444035
N-(4-methoxyphenyl)-4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135772166
6-[(2,6-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917331
4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzamide
CID 155539033
7-(2-phenylpropanoyl)-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137167046
6-acetyl-2-(4-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135542344
6-(2-bromobenzoyl)-2-(4-methylphenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135499018
5-[(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-carboxylic acid
CID 135861438
7-[(2R)-2-imidazol-1-ylpropanoyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136706442

Frequently Asked Questions

What is the IUPAC name of (6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one?
The IUPAC name of (6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one (CID 137183840) is (6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one.
What is the SMILES notation for (6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one?
The canonical SMILES for (6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one is CC(=O)/C1=C/N(C(C)C)CCc2nc(-c3ccccc3)[nH]c(=O)c2C1.
What is the InChIKey of (6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one?
The InChIKey is FICJGDZFPRLXFO-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-13(2)23-10-9-18-17(11-16(12-23)14(3)24)20(25)22-19(21-18)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,21,22,25)/b16-12+.
What are the key properties of (6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one?
(6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one has a molecular weight of 337.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-acetyl-2-phenyl-8-propan-2-yl-3,5,9,10-tetrahydropyrimido[4,5-d]azocin-4-one is sourced from PubChem (CID 137183840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).