4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C28H23FN2O4 — CID 90736848

IUPAC4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12CC[C@@](CCOc3cccc(F)c3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C28H23FN2O4/c1-27-11-12-28(35-27,13-14-34-19-6-4-5-18(29)15-19)24-23(27)25(32)31(26(24)33)22-10-9-17(16-30)20-7-2-3-8-21(20)22/h2-10,15,32-33H,11-14H2,1H3/t27-,28-/m0/s1
InChIKeyLOFHXSRRTNNFCU-NSOVKSMOSA-N
MW470.50 g/mol
LogP5.76
Rot. Bonds5

About 4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 90736848) has the molecular formula C28H23FN2O4 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID90736848
Molecular FormulaC28H23FN2O4
Molecular Weight470.50 g/mol
Exact Mass470.16
IUPAC Name4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12CC[C@@](CCOc3cccc(F)c3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C28H23FN2O4/c1-27-11-12-28(35-27,13-14-34-19-6-4-5-18(29)15-19)24-23(27)25(32)31(26(24)33)22-10-9-17(16-30)20-7-2-3-8-21(20)22/h2-10,15,32-33H,11-14H2,1H3/t27-,28-/m0/s1
InChIKeyLOFHXSRRTNNFCU-NSOVKSMOSA-N
XLogP5.76
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 90736848) is 4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@@]12CC[C@@](CCOc3cccc(F)c3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is LOFHXSRRTNNFCU-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H23FN2O4/c1-27-11-12-28(35-27,13-14-34-19-6-4-5-18(29)15-19)24-23(27)25(32)31(26(24)33)22-10-9-17(16-30)20-7-2-3-8-21(20)22/h2-10,15,32-33H,11-14H2,1H3/t27-,28-/m0/s1.
What are the key properties of 4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 470.50 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,7S)-4-[2-(3-fluorophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 90736848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).