[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

C22H21FN4O — CID 134563926

IUPAC[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCCc2ccccc2C1
InChIInChI=1S/C22H21FN4O/c23-18-13-19(16-8-2-1-3-9-16)27-21(18)24-20(25-27)22(28)26-12-6-11-15-7-4-5-10-17(15)14-26/h1-5,7-10,18-19H,6,11-14H2/t18-,19-/m0/s1
InChIKeyFXBOPTQVCKRQHS-OALUTQOASA-N
MW376.44 g/mol
LogP3.87
Rot. Bonds2

About [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (PubChem CID 134563926) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.

Molecular Properties

Compound Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
PubChem CID134563926
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESO=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCCc2ccccc2C1
InChIInChI=1S/C22H21FN4O/c23-18-13-19(16-8-2-1-3-9-16)27-21(18)24-20(25-27)22(28)26-12-6-11-15-7-4-5-10-17(15)14-26/h1-5,7-10,18-19H,6,11-14H2/t18-,19-/m0/s1
InChIKeyFXBOPTQVCKRQHS-OALUTQOASA-N
XLogP3.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The IUPAC name of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (CID 134563926) is [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.
What is the SMILES notation for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The canonical SMILES for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCCc2ccccc2C1.
What is the InChIKey of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The InChIKey is FXBOPTQVCKRQHS-OALUTQOASA-N. The full InChI is InChI=1S/C22H21FN4O/c23-18-13-19(16-8-2-1-3-9-16)27-21(18)24-20(25-27)22(28)26-12-6-11-15-7-4-5-10-17(15)14-26/h1-5,7-10,18-19H,6,11-14H2/t18-,19-/m0/s1.
What are the key properties of [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone has a molecular weight of 376.44 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is sourced from PubChem (CID 134563926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).