[(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone

C27H24F2N4O2 — CID 148556826

IUPAC[(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESCOc1c(F)cc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3ncccc3c2)cc1F
InChIInChI=1S/C27H24F2N4O2/c1-32-25(17-12-20(28)26(35-2)21(29)13-17)19-14-18-6-3-7-23(24(19)31-32)33(18)27(34)16-8-9-22-15(11-16)5-4-10-30-22/h4-5,8-13,18,23H,3,6-7,14H2,1-2H3/t18-,23+/m0/s1
InChIKeyMUFMVISNFPFYQZ-FDDCHVKYSA-N
MW474.51 g/mol
LogP5.21
Rot. Bonds3

About [(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone

[(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (PubChem CID 148556826) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is [(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
PubChem CID148556826
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name[(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESCOc1c(F)cc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3ncccc3c2)cc1F
InChIInChI=1S/C27H24F2N4O2/c1-32-25(17-12-20(28)26(35-2)21(29)13-17)19-14-18-6-3-7-23(24(19)31-32)33(18)27(34)16-8-9-22-15(11-16)5-4-10-30-22/h4-5,8-13,18,23H,3,6-7,14H2,1-2H3/t18-,23+/m0/s1
InChIKeyMUFMVISNFPFYQZ-FDDCHVKYSA-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-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone 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-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (CID 148556826) is [(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone is COc1c(F)cc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3ncccc3c2)cc1F.
What is the InChIKey of [(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The InChIKey is MUFMVISNFPFYQZ-FDDCHVKYSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c1-32-25(17-12-20(28)26(35-2)21(29)13-17)19-14-18-6-3-7-23(24(19)31-32)33(18)27(34)16-8-9-22-15(11-16)5-4-10-30-22/h4-5,8-13,18,23H,3,6-7,14H2,1-2H3/t18-,23+/m0/s1.
What are the key properties of [(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
[(1R,8S)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone 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-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 148556826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).