(1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H18FN3O3 — CID 98136353

IUPAC(1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ncoc1-c1ccc(F)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H18FN3O3/c22-16-6-4-14(5-7-16)20-19(23-12-28-20)21(27)24-9-13-8-15(11-24)17-2-1-3-18(26)25(17)10-13/h1-7,12-13,15H,8-11H2/t13-,15-/m1/s1
InChIKeyDDWAKEBVKGDCQQ-UKRRQHHQSA-N
MW379.39 g/mol
LogP2.90
Rot. Bonds2

About (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98136353) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98136353
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name(1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ncoc1-c1ccc(F)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H18FN3O3/c22-16-6-4-14(5-7-16)20-19(23-12-28-20)21(27)24-9-13-8-15(11-24)17-2-1-3-18(26)25(17)10-13/h1-7,12-13,15H,8-11H2/t13-,15-/m1/s1
InChIKeyDDWAKEBVKGDCQQ-UKRRQHHQSA-N
XLogP2.90
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9R)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 1347102
(1R,9R)-11-[1,5-bis(4-chlorophenyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98202003
[5-(4-fluorophenyl)-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 110244642
(1S,9R)-11-(3-methyl-4-oxophthalazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 100626316
[2-(4-fluorophenyl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129253
6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-1H-pyrimidine-2,4-dione
CID 92919012
11-[1-[(4-fluorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 43996063
N-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 5304879
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98136353) is (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ncoc1-c1ccc(F)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DDWAKEBVKGDCQQ-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H18FN3O3/c22-16-6-4-14(5-7-16)20-19(23-12-28-20)21(27)24-9-13-8-15(11-24)17-2-1-3-18(26)25(17)10-13/h1-7,12-13,15H,8-11H2/t13-,15-/m1/s1.
What are the key properties of (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 379.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98136353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).