(1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C18H20FN3O2S — CID 110196738

IUPAC(1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCCS(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C18H20FN3O2S/c1-2-9-25(23,24)22-14-7-8-17(22)15-11-20-18(21-16(15)10-14)12-3-5-13(19)6-4-12/h3-6,11,14,17H,2,7-10H2,1H3/t14-,17+/m0/s1
InChIKeyHFLGIWCAOJXHCM-WMLDXEAASA-N
MW361.44 g/mol
LogP3.08
Rot. Bonds4

About (1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 110196738) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is (1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID110196738
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name(1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCCS(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C18H20FN3O2S/c1-2-9-25(23,24)22-14-7-8-17(22)15-11-20-18(21-16(15)10-14)12-3-5-13(19)6-4-12/h3-6,11,14,17H,2,7-10H2,1H3/t14-,17+/m0/s1
InChIKeyHFLGIWCAOJXHCM-WMLDXEAASA-N
XLogP3.08
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 110196738) is (1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CCCS(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of (1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is HFLGIWCAOJXHCM-WMLDXEAASA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-2-9-25(23,24)22-14-7-8-17(22)15-11-20-18(21-16(15)10-14)12-3-5-13(19)6-4-12/h3-6,11,14,17H,2,7-10H2,1H3/t14-,17+/m0/s1.
What are the key properties of (1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 361.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(4-fluorophenyl)-12-propylsulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 110196738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).