1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline

C31H27FN2 — CID 144780289

IUPAC1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline
SMILESCC(C)(c1ccccc1-c1nccc2ccccc12)[C@](C)(F)c1ccccc1-c1ccccn1
InChIInChI=1S/C31H27FN2/c1-30(2,31(3,32)27-17-9-6-14-24(27)28-18-10-11-20-33-28)26-16-8-7-15-25(26)29-23-13-5-4-12-22(23)19-21-34-29/h4-21H,1-3H3/t31-/m1/s1
InChIKeyYONYVHJACIOROI-WJOKGBTCSA-N
MW446.57 g/mol
LogP8.13
Rot. Bonds5

About 1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline

1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline (PubChem CID 144780289) has the molecular formula C31H27FN2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline
PubChem CID144780289
Molecular FormulaC31H27FN2
Molecular Weight446.57 g/mol
Exact Mass446.22
IUPAC Name1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline
SMILESCC(C)(c1ccccc1-c1nccc2ccccc12)[C@](C)(F)c1ccccc1-c1ccccn1
InChIInChI=1S/C31H27FN2/c1-30(2,31(3,32)27-17-9-6-14-24(27)28-18-10-11-20-33-28)26-16-8-7-15-25(26)29-23-13-5-4-12-22(23)19-21-34-29/h4-21H,1-3H3/t31-/m1/s1
InChIKeyYONYVHJACIOROI-WJOKGBTCSA-N
XLogP8.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline (CID 144780289) is 1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline is CC(C)(c1ccccc1-c1nccc2ccccc12)[C@](C)(F)c1ccccc1-c1ccccn1.
What is the InChIKey of 1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline?
The InChIKey is YONYVHJACIOROI-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H27FN2/c1-30(2,31(3,32)27-17-9-6-14-24(27)28-18-10-11-20-33-28)26-16-8-7-15-25(26)29-23-13-5-4-12-22(23)19-21-34-29/h4-21H,1-3H3/t31-/m1/s1.
What are the key properties of 1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline?
1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline has a molecular weight of 446.57 g/mol, XLogP of 8.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-fluoro-2-methyl-3-(2-pyridin-2-ylphenyl)butan-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 144780289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).