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

C28H25FN4O — CID 146455171

IUPAC[(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESO=C(c1ccc2ncccc2c1)N1[C@@H]2CCC[C@H]1c1nn(C3CC3)c(-c3cccc(F)c3)c1C2
InChIInChI=1S/C28H25FN4O/c29-20-6-1-4-18(15-20)27-23-16-22-7-2-8-25(26(23)31-33(27)21-10-11-21)32(22)28(34)19-9-12-24-17(14-19)5-3-13-30-24/h1,3-6,9,12-15,21-22,25H,2,7-8,10-11,16H2/t22-,25+/m1/s1
InChIKeyZKCOGWDAZHCDSI-RDGATRHJSA-N
MW452.53 g/mol
LogP5.86
Rot. Bonds3

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

[(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (PubChem CID 146455171) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is [(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
PubChem CID146455171
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name[(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESO=C(c1ccc2ncccc2c1)N1[C@@H]2CCC[C@H]1c1nn(C3CC3)c(-c3cccc(F)c3)c1C2
InChIInChI=1S/C28H25FN4O/c29-20-6-1-4-18(15-20)27-23-16-22-7-2-8-25(26(23)31-33(27)21-10-11-21)32(22)28(34)19-9-12-24-17(14-19)5-3-13-30-24/h1,3-6,9,12-15,21-22,25H,2,7-8,10-11,16H2/t22-,25+/m1/s1
InChIKeyZKCOGWDAZHCDSI-RDGATRHJSA-N
XLogP5.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-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)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (CID 146455171) is [(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-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)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone is O=C(c1ccc2ncccc2c1)N1[C@@H]2CCC[C@H]1c1nn(C3CC3)c(-c3cccc(F)c3)c1C2.
What is the InChIKey of [(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The InChIKey is ZKCOGWDAZHCDSI-RDGATRHJSA-N. The full InChI is InChI=1S/C28H25FN4O/c29-20-6-1-4-18(15-20)27-23-16-22-7-2-8-25(26(23)31-33(27)21-10-11-21)32(22)28(34)19-9-12-24-17(14-19)5-3-13-30-24/h1,3-6,9,12-15,21-22,25H,2,7-8,10-11,16H2/t22-,25+/m1/s1.
What are the key properties of [(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
[(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone has a molecular weight of 452.53 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-4-cyclopropyl-5-(3-fluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 146455171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).