(3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid

C28H32FN3O4 — CID 90961144

IUPAC(3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-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)CCCc1c-2cnn1C
InChIInChI=1S/C28H32FN3O4/c1-16(2)27-22(12-11-19(33)13-20(34)14-25(35)36)26(17-7-9-18(29)10-8-17)21-5-4-6-24-23(28(21)31-27)15-30-32(24)3/h7-12,15-16,19-20,33-34H,4-6,13-14H2,1-3H3,(H,35,36)/t19-,20-/m1/s1
InChIKeyRZBHBBQCAUOPGD-WOJBJXKFSA-N
MW493.58 g/mol
LogP4.50
Rot. Bonds8

About (3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 90961144) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is (3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID90961144
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name(3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-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)CCCc1c-2cnn1C
InChIInChI=1S/C28H32FN3O4/c1-16(2)27-22(12-11-19(33)13-20(34)14-25(35)36)26(17-7-9-18(29)10-8-17)21-5-4-6-24-23(28(21)31-27)15-30-32(24)3/h7-12,15-16,19-20,33-34H,4-6,13-14H2,1-3H3,(H,35,36)/t19-,20-/m1/s1
InChIKeyRZBHBBQCAUOPGD-WOJBJXKFSA-N
XLogP4.50
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-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-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid (CID 90961144) is (3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-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)CCCc1c-2cnn1C.
What is the InChIKey of (3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is RZBHBBQCAUOPGD-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-16(2)27-22(12-11-19(33)13-20(34)14-25(35)36)26(17-7-9-18(29)10-8-17)21-5-4-6-24-23(28(21)31-27)15-30-32(24)3/h7-12,15-16,19-20,33-34H,4-6,13-14H2,1-3H3,(H,35,36)/t19-,20-/m1/s1.
What are the key properties of (3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 493.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[11-(4-fluorophenyl)-5-methyl-13-propan-2-yl-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-12-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 90961144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).