4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

C20H19FN4O3S — CID 110196804

IUPAC4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C20H19FN4O3S/c1-11-19(12(2)28-24-11)29(26,27)25-15-7-8-18(25)16-10-22-20(23-17(16)9-15)13-3-5-14(21)6-4-13/h3-6,10,15,18H,7-9H2,1-2H3/t15-,18+/m0/s1
InChIKeyQMVFEUJHPQSDSS-MAUKXSAKSA-N
MW414.46 g/mol
LogP3.34
Rot. Bonds3

About 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole

4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 110196804) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
PubChem CID110196804
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C20H19FN4O3S/c1-11-19(12(2)28-24-11)29(26,27)25-15-7-8-18(25)16-10-22-20(23-17(16)9-15)13-3-5-14(21)6-4-13/h3-6,10,15,18H,7-9H2,1-2H3/t15-,18+/m0/s1
InChIKeyQMVFEUJHPQSDSS-MAUKXSAKSA-N
XLogP3.34
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole (CID 110196804) is 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is QMVFEUJHPQSDSS-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-11-19(12(2)28-24-11)29(26,27)25-15-7-8-18(25)16-10-22-20(23-17(16)9-15)13-3-5-14(21)6-4-13/h3-6,10,15,18H,7-9H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole?
4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 414.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 110196804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).