tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate

C21H25F2N3O2 — CID 153470683

IUPACtert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25F2N3O2/c1-21(2,3)28-20(27)26-15-6-5-7-17(26)18-16(11-15)19(25(4)24-18)12-8-13(22)10-14(23)9-12/h8-10,15,17H,5-7,11H2,1-4H3/t15-,17+/m1/s1
InChIKeyKAEGIGKQRMOONK-WBVHZDCISA-N
MW389.45 g/mol
LogP4.75
Rot. Bonds1

About tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate

tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate (PubChem CID 153470683) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
PubChem CID153470683
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Nametert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
SMILESCn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H25F2N3O2/c1-21(2,3)28-20(27)26-15-6-5-7-17(26)18-16(11-15)19(25(4)24-18)12-8-13(22)10-14(23)9-12/h8-10,15,17H,5-7,11H2,1-4H3/t15-,17+/m1/s1
InChIKeyKAEGIGKQRMOONK-WBVHZDCISA-N
XLogP4.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?
The IUPAC name of tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate (CID 153470683) is tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate.
What is the SMILES notation for tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?
The canonical SMILES for tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate is Cn1nc2c(c1-c1cc(F)cc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?
The InChIKey is KAEGIGKQRMOONK-WBVHZDCISA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-21(2,3)28-20(27)26-15-6-5-7-17(26)18-16(11-15)19(25(4)24-18)12-8-13(22)10-14(23)9-12/h8-10,15,17H,5-7,11H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate?
tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate is sourced from PubChem (CID 153470683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).