8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide

C25H21F2N3O3 — CID 91316321

IUPAC8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide
SMILESO=C(N[C@H](c1cccc(F)c1)C1CCC1=O)C1=CN(Cc2ncco2)Cc2c(F)cccc21
InChIInChI=1S/C25H21F2N3O3/c26-16-4-1-3-15(11-16)24(18-7-8-22(18)31)29-25(32)20-13-30(14-23-28-9-10-33-23)12-19-17(20)5-2-6-21(19)27/h1-6,9-11,13,18,24H,7-8,12,14H2,(H,29,32)/t18?,24-/m1/s1
InChIKeyDIYIVBYRYIYXSK-VCUSLETLSA-N
MW449.46 g/mol
LogP4.15
Rot. Bonds6

About 8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide

8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide (PubChem CID 91316321) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide
PubChem CID91316321
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide
SMILESO=C(N[C@H](c1cccc(F)c1)C1CCC1=O)C1=CN(Cc2ncco2)Cc2c(F)cccc21
InChIInChI=1S/C25H21F2N3O3/c26-16-4-1-3-15(11-16)24(18-7-8-22(18)31)29-25(32)20-13-30(14-23-28-9-10-33-23)12-19-17(20)5-2-6-21(19)27/h1-6,9-11,13,18,24H,7-8,12,14H2,(H,29,32)/t18?,24-/m1/s1
InChIKeyDIYIVBYRYIYXSK-VCUSLETLSA-N
XLogP4.15
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide?
The IUPAC name of 8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide (CID 91316321) is 8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide is O=C(N[C@H](c1cccc(F)c1)C1CCC1=O)C1=CN(Cc2ncco2)Cc2c(F)cccc21.
What is the InChIKey of 8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide?
The InChIKey is DIYIVBYRYIYXSK-VCUSLETLSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c26-16-4-1-3-15(11-16)24(18-7-8-22(18)31)29-25(32)20-13-30(14-23-28-9-10-33-23)12-19-17(20)5-2-6-21(19)27/h1-6,9-11,13,18,24H,7-8,12,14H2,(H,29,32)/t18?,24-/m1/s1.
What are the key properties of 8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide?
8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(S)-(3-fluorophenyl)-(2-oxocyclobutyl)methyl]-2-(1,3-oxazol-2-ylmethyl)-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 91316321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).