(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one

C25H28F4N4O3 — CID 171743532

IUPAC(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
SMILESC[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C25H28F4N4O3/c1-15-11-19-18(4-6-21-23(19)36-24(34)31-21)22(33(15)14-25(27,28)29)20-5-3-16(12-30-20)35-17-7-10-32(13-17)9-2-8-26/h3-6,12,15,17,22H,2,7-11,13-14H2,1H3,(H,31,34)/t15-,17+,22+/m1/s1
InChIKeyJYOGPJHGGPDKEK-ZWWNWMABSA-N
MW508.52 g/mol
LogP4.23
Rot. Bonds7

About (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one

(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one (PubChem CID 171743532) has the molecular formula C25H28F4N4O3 and a molecular weight of 508.52 g/mol. Its IUPAC name is (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one.

Molecular Properties

Compound Name(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
PubChem CID171743532
Molecular FormulaC25H28F4N4O3
Molecular Weight508.52 g/mol
Exact Mass508.21
IUPAC Name(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
SMILESC[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F
InChIInChI=1S/C25H28F4N4O3/c1-15-11-19-18(4-6-21-23(19)36-24(34)31-21)22(33(15)14-25(27,28)29)20-5-3-16(12-30-20)35-17-7-10-32(13-17)9-2-8-26/h3-6,12,15,17,22H,2,7-11,13-14H2,1H3,(H,31,34)/t15-,17+,22+/m1/s1
InChIKeyJYOGPJHGGPDKEK-ZWWNWMABSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The IUPAC name of (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one (CID 171743532) is (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one.
What is the SMILES notation for (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The canonical SMILES for (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one is C[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F.
What is the InChIKey of (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The InChIKey is JYOGPJHGGPDKEK-ZWWNWMABSA-N. The full InChI is InChI=1S/C25H28F4N4O3/c1-15-11-19-18(4-6-21-23(19)36-24(34)31-21)22(33(15)14-25(27,28)29)20-5-3-16(12-30-20)35-17-7-10-32(13-17)9-2-8-26/h3-6,12,15,17,22H,2,7-11,13-14H2,1H3,(H,31,34)/t15-,17+,22+/m1/s1.
What are the key properties of (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one has a molecular weight of 508.52 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one is sourced from PubChem (CID 171743532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).