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

C31H35FN2O5S — CID 59788812

IUPAC(E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-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)c1ccccc1
InChIInChI=1S/C31H35FN2O5S/c1-20(2)30-27(16-15-24(36)19-25(37)18-21(3)35)29(22-11-13-23(32)14-12-22)28-10-7-17-34(31(28)33-30)40(38,39)26-8-5-4-6-9-26/h4-6,8-9,11-16,20,24-25,36-37H,7,10,17-19H2,1-3H3/b16-15+/t24-,25+/m1/s1
InChIKeyNXUJNNFJIFIGBJ-ULYWAXSHSA-N
MW566.70 g/mol
LogP5.26
Rot. Bonds10

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

(E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one (PubChem CID 59788812) has the molecular formula C31H35FN2O5S and a molecular weight of 566.70 g/mol. Its IUPAC name is (E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one.

Molecular Properties

Compound Name(E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one
PubChem CID59788812
Molecular FormulaC31H35FN2O5S
Molecular Weight566.70 g/mol
Exact Mass566.23
IUPAC Name(E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-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)c1ccccc1
InChIInChI=1S/C31H35FN2O5S/c1-20(2)30-27(16-15-24(36)19-25(37)18-21(3)35)29(22-11-13-23(32)14-12-22)28-10-7-17-34(31(28)33-30)40(38,39)26-8-5-4-6-9-26/h4-6,8-9,11-16,20,24-25,36-37H,7,10,17-19H2,1-3H3/b16-15+/t24-,25+/m1/s1
InChIKeyNXUJNNFJIFIGBJ-ULYWAXSHSA-N
XLogP5.26
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
The IUPAC name of (E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one (CID 59788812) is (E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-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-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
The canonical SMILES for (E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-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)c1ccccc1.
What is the InChIKey of (E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
The InChIKey is NXUJNNFJIFIGBJ-ULYWAXSHSA-N. The full InChI is InChI=1S/C31H35FN2O5S/c1-20(2)30-27(16-15-24(36)19-25(37)18-21(3)35)29(22-11-13-23(32)14-12-22)28-10-7-17-34(31(28)33-30)40(38,39)26-8-5-4-6-9-26/h4-6,8-9,11-16,20,24-25,36-37H,7,10,17-19H2,1-3H3/b16-15+/t24-,25+/m1/s1.
What are the key properties of (E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one?
(E,4R,6S)-8-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one has a molecular weight of 566.70 g/mol, XLogP of 5.26, 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-[8-(benzenesulfonyl)-4-(4-fluorophenyl)-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]-4,6-dihydroxyoct-7-en-2-one is sourced from PubChem (CID 59788812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).