(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone

C22H20F2N4O — CID 134563953

IUPAC(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
SMILESCC1c2c(F)cccc2CCN1C(=O)c1nc2n(n1)C(c1ccccc1)CC2F
InChIInChI=1S/C22H20F2N4O/c1-13-19-15(8-5-9-16(19)23)10-11-27(13)22(29)20-25-21-17(24)12-18(28(21)26-20)14-6-3-2-4-7-14/h2-9,13,17-18H,10-12H2,1H3
InChIKeyDAPMFUIDITWUBV-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.18
Rot. Bonds2

About (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone

(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone (PubChem CID 134563953) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone.

Molecular Properties

Compound Name(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
PubChem CID134563953
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone
SMILESCC1c2c(F)cccc2CCN1C(=O)c1nc2n(n1)C(c1ccccc1)CC2F
InChIInChI=1S/C22H20F2N4O/c1-13-19-15(8-5-9-16(19)23)10-11-27(13)22(29)20-25-21-17(24)12-18(28(21)26-20)14-6-3-2-4-7-14/h2-9,13,17-18H,10-12H2,1H3
InChIKeyDAPMFUIDITWUBV-UHFFFAOYSA-N
XLogP4.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The IUPAC name of (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone (CID 134563953) is (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone.
What is the SMILES notation for (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The canonical SMILES for (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone is CC1c2c(F)cccc2CCN1C(=O)c1nc2n(n1)C(c1ccccc1)CC2F.
What is the InChIKey of (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
The InChIKey is DAPMFUIDITWUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-13-19-15(8-5-9-16(19)23)10-11-27(13)22(29)20-25-21-17(24)12-18(28(21)26-20)14-6-3-2-4-7-14/h2-9,13,17-18H,10-12H2,1H3.
What are the key properties of (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone?
(8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone has a molecular weight of 394.43 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)methanone is sourced from PubChem (CID 134563953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).