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

C26H23FN4O — CID 146455221

IUPAC[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESCn1nc2c(c1-c1cccc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C26H23FN4O/c1-30-25(17-5-2-7-19(27)14-17)21-15-20-8-3-9-23(24(21)29-30)31(20)26(32)18-10-11-22-16(13-18)6-4-12-28-22/h2,4-7,10-14,20,23H,3,8-9,15H2,1H3/t20-,23+/m1/s1
InChIKeyXDVYLRGGKQYXSW-OFNKIYASSA-N
MW426.50 g/mol
LogP5.07
Rot. Bonds2

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

[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (PubChem CID 146455221) has the molecular formula C26H23FN4O and a molecular weight of 426.50 g/mol. Its IUPAC name is [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
PubChem CID146455221
Molecular FormulaC26H23FN4O
Molecular Weight426.50 g/mol
Exact Mass426.19
IUPAC Name[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESCn1nc2c(c1-c1cccc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C26H23FN4O/c1-30-25(17-5-2-7-19(27)14-17)21-15-20-8-3-9-23(24(21)29-30)31(20)26(32)18-10-11-22-16(13-18)6-4-12-28-22/h2,4-7,10-14,20,23H,3,8-9,15H2,1H3/t20-,23+/m1/s1
InChIKeyXDVYLRGGKQYXSW-OFNKIYASSA-N
XLogP5.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (CID 146455221) is [(1S,8R)-5-(3-fluorophenyl)-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 [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone is Cn1nc2c(c1-c1cccc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccc2ncccc2c1.
What is the InChIKey of [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The InChIKey is XDVYLRGGKQYXSW-OFNKIYASSA-N. The full InChI is InChI=1S/C26H23FN4O/c1-30-25(17-5-2-7-19(27)14-17)21-15-20-8-3-9-23(24(21)29-30)31(20)26(32)18-10-11-22-16(13-18)6-4-12-28-22/h2,4-7,10-14,20,23H,3,8-9,15H2,1H3/t20-,23+/m1/s1.
What are the key properties of [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
[(1S,8R)-5-(3-fluorophenyl)-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 426.50 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-5-(3-fluorophenyl)-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 146455221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).