(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one

C58H60F2N4O7 — CID 158815272

IUPAC(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cccnc1-2.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)CCCc1cccnc1-2
InChIInChI=1S/C29H31FN2O4.C29H29FN2O3/c1-17(2)27-24(13-12-21(33)15-22(34)16-25(35)36)26(18-8-10-20(30)11-9-18)23-7-3-5-19-6-4-14-31-28(19)29(23)32-27;1-17(2)27-24(13-12-22-15-21(33)16-25(34)35-22)26(18-8-10-20(30)11-9-18)23-7-3-5-19-6-4-14-31-28(19)29(23)32-27/h4,6,8-14,17,21-22,33-34H,3,5,7,15-16H2,1-2H3,(H,35,36);4,6,8-14,17,21-22,33H,3,5,7,15-16H2,1-2H3/b2*13-12+/t2*21-,22-/m11/s1
InChIKeyIVEOFSHIVYLGAK-UWIWOLDHSA-N
MW963.13 g/mol
LogP10.80
Rot. Bonds12

About (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one

(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 158815272) has the molecular formula C58H60F2N4O7 and a molecular weight of 963.13 g/mol. Its IUPAC name is (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID158815272
Molecular FormulaC58H60F2N4O7
Molecular Weight963.13 g/mol
Exact Mass962.44
IUPAC Name(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cccnc1-2.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)CCCc1cccnc1-2
InChIInChI=1S/C29H31FN2O4.C29H29FN2O3/c1-17(2)27-24(13-12-21(33)15-22(34)16-25(35)36)26(18-8-10-20(30)11-9-18)23-7-3-5-19-6-4-14-31-28(19)29(23)32-27;1-17(2)27-24(13-12-22-15-21(33)16-25(34)35-22)26(18-8-10-20(30)11-9-18)23-7-3-5-19-6-4-14-31-28(19)29(23)32-27/h4,6,8-14,17,21-22,33-34H,3,5,7,15-16H2,1-2H3,(H,35,36);4,6,8-14,17,21-22,33H,3,5,7,15-16H2,1-2H3/b2*13-12+/t2*21-,22-/m11/s1
InChIKeyIVEOFSHIVYLGAK-UWIWOLDHSA-N
XLogP10.80
TPSA175.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.13
LogP ≤ 510.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one (CID 158815272) is (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cccnc1-2.CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1)CCCc1cccnc1-2.
What is the InChIKey of (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is IVEOFSHIVYLGAK-UWIWOLDHSA-N. The full InChI is InChI=1S/C29H31FN2O4.C29H29FN2O3/c1-17(2)27-24(13-12-21(33)15-22(34)16-25(35)36)26(18-8-10-20(30)11-9-18)23-7-3-5-19-6-4-14-31-28(19)29(23)32-27;1-17(2)27-24(13-12-22-15-21(33)16-25(34)35-22)26(18-8-10-20(30)11-9-18)23-7-3-5-19-6-4-14-31-28(19)29(23)32-27/h4,6,8-14,17,21-22,33-34H,3,5,7,15-16H2,1-2H3,(H,35,36);4,6,8-14,17,21-22,33H,3,5,7,15-16H2,1-2H3/b2*13-12+/t2*21-,22-/m11/s1.
What are the key properties of (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one?
(E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 963.13 g/mol, XLogP of 10.80, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid;(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 158815272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).