[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone

C25H22F2N4O2 — CID 158043367

IUPAC[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc(F)cc(F)c5)c3C4)cc2o1
InChIInChI=1S/C25H22F2N4O2/c1-13-28-20-7-6-14(10-22(20)33-13)25(32)31-18-4-3-5-21(31)23-19(12-18)24(30(2)29-23)15-8-16(26)11-17(27)9-15/h6-11,18,21H,3-5,12H2,1-2H3/t18-,21+/m1/s1
InChIKeyFIPULPHGBVGPAU-NQIIRXRSSA-N
MW448.47 g/mol
LogP5.11
Rot. Bonds2

About [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone

[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone (PubChem CID 158043367) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
PubChem CID158043367
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
SMILESCc1nc2ccc(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc(F)cc(F)c5)c3C4)cc2o1
InChIInChI=1S/C25H22F2N4O2/c1-13-28-20-7-6-14(10-22(20)33-13)25(32)31-18-4-3-5-21(31)23-19(12-18)24(30(2)29-23)15-8-16(26)11-17(27)9-15/h6-11,18,21H,3-5,12H2,1-2H3/t18-,21+/m1/s1
InChIKeyFIPULPHGBVGPAU-NQIIRXRSSA-N
XLogP5.11
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone (CID 158043367) is [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone is Cc1nc2ccc(C(=O)N3[C@@H]4CCC[C@H]3c3nn(C)c(-c5cc(F)cc(F)c5)c3C4)cc2o1.
What is the InChIKey of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
The InChIKey is FIPULPHGBVGPAU-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-13-28-20-7-6-14(10-22(20)33-13)25(32)31-18-4-3-5-21(31)23-19(12-18)24(30(2)29-23)15-8-16(26)11-17(27)9-15/h6-11,18,21H,3-5,12H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone?
[(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone has a molecular weight of 448.47 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 158043367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).