(3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

C36H43FN4O5 — CID 91585472

IUPAC(3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(C(=O)NN3CCN(C)CC3)ccc1-2
InChIInChI=1S/C36H43FN4O5/c1-22(2)34-31(14-12-27(42)20-28(43)21-32(44)45)33(23-7-10-26(37)11-8-23)30-6-4-5-24-19-25(9-13-29(24)35(30)38-34)36(46)39-41-17-15-40(3)16-18-41/h7-14,19,22,27-28,42-43H,4-6,15-18,20-21H2,1-3H3,(H,39,46)(H,44,45)/t27-,28-/m1/s1
InChIKeyXGYUMLGERGGLJO-VSGBNLITSA-N
MW630.76 g/mol
LogP4.66
Rot. Bonds10

About (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 91585472) has the molecular formula C36H43FN4O5 and a molecular weight of 630.76 g/mol. Its IUPAC name is (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID91585472
Molecular FormulaC36H43FN4O5
Molecular Weight630.76 g/mol
Exact Mass630.32
IUPAC Name(3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(C(=O)NN3CCN(C)CC3)ccc1-2
InChIInChI=1S/C36H43FN4O5/c1-22(2)34-31(14-12-27(42)20-28(43)21-32(44)45)33(23-7-10-26(37)11-8-23)30-6-4-5-24-19-25(9-13-29(24)35(30)38-34)36(46)39-41-17-15-40(3)16-18-41/h7-14,19,22,27-28,42-43H,4-6,15-18,20-21H2,1-3H3,(H,39,46)(H,44,45)/t27-,28-/m1/s1
InChIKeyXGYUMLGERGGLJO-VSGBNLITSA-N
XLogP4.66
TPSA126.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.76
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 91585472) is (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(C(=O)NN3CCN(C)CC3)ccc1-2.
What is the InChIKey of (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is XGYUMLGERGGLJO-VSGBNLITSA-N. The full InChI is InChI=1S/C36H43FN4O5/c1-22(2)34-31(14-12-27(42)20-28(43)21-32(44)45)33(23-7-10-26(37)11-8-23)30-6-4-5-24-19-25(9-13-29(24)35(30)38-34)36(46)39-41-17-15-40(3)16-18-41/h7-14,19,22,27-28,42-43H,4-6,15-18,20-21H2,1-3H3,(H,39,46)(H,44,45)/t27-,28-/m1/s1.
What are the key properties of (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 630.76 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[6-(4-fluorophenyl)-13-[(4-methylpiperazin-1-yl)carbamoyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 91585472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).