(E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one

C28H37FN2O5S — CID 59788816

IUPAC(E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one
SMILESCC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCN2S(=O)(=O)C(C)C
InChIInChI=1S/C28H37FN2O5S/c1-17(2)27-24(13-12-22(33)16-23(34)15-19(5)32)26(20-8-10-21(29)11-9-20)25-7-6-14-31(28(25)30-27)37(35,36)18(3)4/h8-13,17-18,22-23,33-34H,6-7,14-16H2,1-5H3/b13-12+/t22-,23+/m1/s1
InChIKeyACWLUAZGGGYMJN-DGXQFHRRSA-N
MW532.68 g/mol
LogP4.61
Rot. Bonds10

About (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one

(E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one (PubChem CID 59788816) has the molecular formula C28H37FN2O5S and a molecular weight of 532.68 g/mol. Its IUPAC name is (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one.

Molecular Properties

Compound Name(E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one
PubChem CID59788816
Molecular FormulaC28H37FN2O5S
Molecular Weight532.68 g/mol
Exact Mass532.24
IUPAC Name(E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one
SMILESCC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCN2S(=O)(=O)C(C)C
InChIInChI=1S/C28H37FN2O5S/c1-17(2)27-24(13-12-22(33)16-23(34)15-19(5)32)26(20-8-10-21(29)11-9-20)25-7-6-14-31(28(25)30-27)37(35,36)18(3)4/h8-13,17-18,22-23,33-34H,6-7,14-16H2,1-5H3/b13-12+/t22-,23+/m1/s1
InChIKeyACWLUAZGGGYMJN-DGXQFHRRSA-N
XLogP4.61
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
The IUPAC name of (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one (CID 59788816) is (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one.
What is the SMILES notation for (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
The canonical SMILES for (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one is CC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCN2S(=O)(=O)C(C)C.
What is the InChIKey of (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
The InChIKey is ACWLUAZGGGYMJN-DGXQFHRRSA-N. The full InChI is InChI=1S/C28H37FN2O5S/c1-17(2)27-24(13-12-22(33)16-23(34)15-19(5)32)26(20-8-10-21(29)11-9-20)25-7-6-14-31(28(25)30-27)37(35,36)18(3)4/h8-13,17-18,22-23,33-34H,6-7,14-16H2,1-5H3/b13-12+/t22-,23+/m1/s1.
What are the key properties of (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
(E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one has a molecular weight of 532.68 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6S)-8-[4-(4-fluorophenyl)-2-propan-2-yl-8-propan-2-ylsulfonyl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one is sourced from PubChem (CID 59788816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).