(1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H24N4O3 — CID 176502089

IUPAC(1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(-c4nc(C)cc(=O)[nH]4)cc3)cc(=O)n1C2
InChIInChI=1S/C24H24N4O3/c1-14-7-22(30)26-24(25-14)18-5-3-17(4-6-18)19-9-21-20-8-16(11-27(13-20)15(2)29)12-28(21)23(31)10-19/h3-7,9-10,16,20H,8,11-13H2,1-2H3,(H,25,26,30)/t16-,20+/m0/s1
InChIKeyOWEQIULIIAOLFM-OXJNMPFZSA-N
MW416.48 g/mol
LogP2.54
Rot. Bonds2

About (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176502089) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176502089
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(-c4nc(C)cc(=O)[nH]4)cc3)cc(=O)n1C2
InChIInChI=1S/C24H24N4O3/c1-14-7-22(30)26-24(25-14)18-5-3-17(4-6-18)19-9-21-20-8-16(11-27(13-20)15(2)29)12-28(21)23(31)10-19/h3-7,9-10,16,20H,8,11-13H2,1-2H3,(H,25,26,30)/t16-,20+/m0/s1
InChIKeyOWEQIULIIAOLFM-OXJNMPFZSA-N
XLogP2.54
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-acetyl-4-(4-propylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501405
(1R,9S)-11-acetyl-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504729
(1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502529
(1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175646279
(1R,9S)-11-acetyl-4-(2-fluoro-5-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505848
(1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176503512
(1R,9S)-11-acetyl-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501703
(1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504511
(1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502028
(1R,9S)-11-acetyl-4-(2-chloro-5-fluoro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176507009
(1R,9S)-11-(5-methyl-2H-triazole-4-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662574
(1R,9S)-11-acetyl-4-imidazo[1,2-b]pyridazin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505173

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176502089) is (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(-c4nc(C)cc(=O)[nH]4)cc3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is OWEQIULIIAOLFM-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-14-7-22(30)26-24(25-14)18-5-3-17(4-6-18)19-9-21-20-8-16(11-27(13-20)15(2)29)12-28(21)23(31)10-19/h3-7,9-10,16,20H,8,11-13H2,1-2H3,(H,25,26,30)/t16-,20+/m0/s1.
What are the key properties of (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 416.48 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-acetyl-4-[4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176502089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).