(1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C18H17FN2OS — CID 98175504

IUPAC(1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCc1cccc(N2C(=S)N[C@@H]3C[C@]2(C)Oc2ccc(F)cc23)c1
InChIInChI=1S/C18H17FN2OS/c1-11-4-3-5-13(8-11)21-17(23)20-15-10-18(21,2)22-16-7-6-12(19)9-14(15)16/h3-9,15H,10H2,1-2H3,(H,20,23)/t15-,18+/m1/s1
InChIKeyIPRMWIFSEBYCAX-QAPCUYQASA-N
MW328.41 g/mol
LogP4.07
Rot. Bonds1

About (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

(1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 98175504) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name(1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID98175504
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name(1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCc1cccc(N2C(=S)N[C@@H]3C[C@]2(C)Oc2ccc(F)cc23)c1
InChIInChI=1S/C18H17FN2OS/c1-11-4-3-5-13(8-11)21-17(23)20-15-10-18(21,2)22-16-7-6-12(19)9-14(15)16/h3-9,15H,10H2,1-2H3,(H,20,23)/t15-,18+/m1/s1
InChIKeyIPRMWIFSEBYCAX-QAPCUYQASA-N
XLogP4.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 98175504) is (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is Cc1cccc(N2C(=S)N[C@@H]3C[C@]2(C)Oc2ccc(F)cc23)c1.
What is the InChIKey of (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is IPRMWIFSEBYCAX-QAPCUYQASA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-11-4-3-5-13(8-11)21-17(23)20-15-10-18(21,2)22-16-7-6-12(19)9-14(15)16/h3-9,15H,10H2,1-2H3,(H,20,23)/t15-,18+/m1/s1.
What are the key properties of (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
(1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 328.41 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 98175504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).