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

C21H18FN3OS — CID 110196748

IUPAC[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C21H18FN3OS/c1-12-8-9-27-19(12)21(26)25-15-6-7-18(25)16-11-23-20(24-17(16)10-15)13-2-4-14(22)5-3-13/h2-5,8-9,11,15,18H,6-7,10H2,1H3/t15-,18+/m0/s1
InChIKeyQUFAFECTBKSDTQ-MAUKXSAKSA-N
MW379.46 g/mol
LogP4.55
Rot. Bonds2

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

[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 110196748) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID110196748
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C21H18FN3OS/c1-12-8-9-27-19(12)21(26)25-15-6-7-18(25)16-11-23-20(24-17(16)10-15)13-2-4-14(22)5-3-13/h2-5,8-9,11,15,18H,6-7,10H2,1H3/t15-,18+/m0/s1
InChIKeyQUFAFECTBKSDTQ-MAUKXSAKSA-N
XLogP4.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone (CID 110196748) is [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is QUFAFECTBKSDTQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-12-8-9-27-19(12)21(26)25-15-6-7-18(25)16-11-23-20(24-17(16)10-15)13-2-4-14(22)5-3-13/h2-5,8-9,11,15,18H,6-7,10H2,1H3/t15-,18+/m0/s1.
What are the key properties of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone?
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 379.46 g/mol, XLogP of 4.55, 2 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)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110196748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).