(1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H19F3N2O3 — CID 176502028

IUPAC(1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-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(OC(F)F)c(F)c3)cc(=O)n1C2
InChIInChI=1S/C20H19F3N2O3/c1-11(26)24-8-12-4-15(10-24)17-6-14(7-19(27)25(17)9-12)13-2-3-18(16(21)5-13)28-20(22)23/h2-3,5-7,12,15,20H,4,8-10H2,1H3/t12-,15+/m0/s1
InChIKeyGRVKFQFYIFIEMD-SWLSCSKDSA-N
MW392.38 g/mol
LogP3.22
Rot. Bonds3

About (1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176502028) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is (1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176502028
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name(1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-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(OC(F)F)c(F)c3)cc(=O)n1C2
InChIInChI=1S/C20H19F3N2O3/c1-11(26)24-8-12-4-15(10-24)17-6-14(7-19(27)25(17)9-12)13-2-3-18(16(21)5-13)28-20(22)23/h2-3,5-7,12,15,20H,4,8-10H2,1H3/t12-,15+/m0/s1
InChIKeyGRVKFQFYIFIEMD-SWLSCSKDSA-N
XLogP3.22
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-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-(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-(4-propylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501405
(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-(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-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-(3-methoxy-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641220
(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-[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
4-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-4-yl]benzoic acid
CID 175643203
(1R,9S)-11-(2-methoxypyrimidine-5-carbonyl)-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172657933
(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-[(2R)-oxolane-2-carbonyl]-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172658877

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (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) is (1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-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-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-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(OC(F)F)c(F)c3)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GRVKFQFYIFIEMD-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-11(26)24-8-12-4-15(10-24)17-6-14(7-19(27)25(17)9-12)13-2-3-18(16(21)5-13)28-20(22)23/h2-3,5-7,12,15,20H,4,8-10H2,1H3/t12-,15+/m0/s1.
What are the key properties of (1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 392.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176502028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).