[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate

C27H31FN2O4 — CID 139842447

IUPAC[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate
SMILESCC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cc2ccccc2cn1)C(N)=O
InChIInChI=1S/C27H31FN2O4/c1-27(2,28)13-12-20(25(29)32)16-23(31)24(14-18-8-4-3-5-9-18)34-26(33)22-15-19-10-6-7-11-21(19)17-30-22/h3-11,15,17,20,23-24,31H,12-14,16H2,1-2H3,(H2,29,32)/t20-,23+,24+/m1/s1
InChIKeyHYEHNIPMIWZYNE-QDSKXPNFSA-N
MW466.55 g/mol
LogP4.38
Rot. Bonds11

About [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate

[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate (PubChem CID 139842447) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate
PubChem CID139842447
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate
SMILESCC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cc2ccccc2cn1)C(N)=O
InChIInChI=1S/C27H31FN2O4/c1-27(2,28)13-12-20(25(29)32)16-23(31)24(14-18-8-4-3-5-9-18)34-26(33)22-15-19-10-6-7-11-21(19)17-30-22/h3-11,15,17,20,23-24,31H,12-14,16H2,1-2H3,(H2,29,32)/t20-,23+,24+/m1/s1
InChIKeyHYEHNIPMIWZYNE-QDSKXPNFSA-N
XLogP4.38
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate (CID 139842447) is [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate is CC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cc2ccccc2cn1)C(N)=O.
What is the InChIKey of [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate?
The InChIKey is HYEHNIPMIWZYNE-QDSKXPNFSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-27(2,28)13-12-20(25(29)32)16-23(31)24(14-18-8-4-3-5-9-18)34-26(33)22-15-19-10-6-7-11-21(19)17-30-22/h3-11,15,17,20,23-24,31H,12-14,16H2,1-2H3,(H2,29,32)/t20-,23+,24+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate?
[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate has a molecular weight of 466.55 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] isoquinoline-3-carboxylate is sourced from PubChem (CID 139842447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).