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

C27H24F2N4O2 — CID 159042943

IUPAC[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone
SMILESCOc1cccc2ncc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)cc(F)c5)c3C4)cc12
InChIInChI=1S/C27H24F2N4O2/c1-32-26(15-9-17(28)12-18(29)10-15)21-13-19-5-3-7-23(25(21)31-32)33(19)27(34)16-11-20-22(30-14-16)6-4-8-24(20)35-2/h4,6,8-12,14,19,23H,3,5,7,13H2,1-2H3/t19-,23+/m0/s1
InChIKeyJWHJMTFXNYULJF-WMZHIEFXSA-N
MW474.51 g/mol
LogP5.21
Rot. Bonds3

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

[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone (PubChem CID 159042943) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone.

Molecular Properties

Compound Name[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone
PubChem CID159042943
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone
SMILESCOc1cccc2ncc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)cc(F)c5)c3C4)cc12
InChIInChI=1S/C27H24F2N4O2/c1-32-26(15-9-17(28)12-18(29)10-15)21-13-19-5-3-7-23(25(21)31-32)33(19)27(34)16-11-20-22(30-14-16)6-4-8-24(20)35-2/h4,6,8-12,14,19,23H,3,5,7,13H2,1-2H3/t19-,23+/m0/s1
InChIKeyJWHJMTFXNYULJF-WMZHIEFXSA-N
XLogP5.21
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone 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,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone?
The IUPAC name of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone (CID 159042943) is [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone.
What is the SMILES notation for [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone?
The canonical SMILES for [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone is COc1cccc2ncc(C(=O)N3[C@H]4CCC[C@@H]3c3nn(C)c(-c5cc(F)cc(F)c5)c3C4)cc12.
What is the InChIKey of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone?
The InChIKey is JWHJMTFXNYULJF-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c1-32-26(15-9-17(28)12-18(29)10-15)21-13-19-5-3-7-23(25(21)31-32)33(19)27(34)16-11-20-22(30-14-16)6-4-8-24(20)35-2/h4,6,8-12,14,19,23H,3,5,7,13H2,1-2H3/t19-,23+/m0/s1.
What are the key properties of [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone?
[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone has a molecular weight of 474.51 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(5-methoxyquinolin-3-yl)methanone is sourced from PubChem (CID 159042943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).