5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid

C30H31FN2O6 — CID 90717175

IUPAC5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(C(=O)O)ncc1-2
InChIInChI=1S/C30H31FN2O6/c1-16(2)28-23(11-10-20(34)13-21(35)14-26(36)37)27(17-6-8-19(31)9-7-17)22-5-3-4-18-12-25(30(38)39)32-15-24(18)29(22)33-28/h6-12,15-16,20-21,34-35H,3-5,13-14H2,1-2H3,(H,36,37)(H,38,39)/t20-,21-/m1/s1
InChIKeyXZCJSSHPYDRCSO-NHCUHLMSSA-N
MW534.58 g/mol
LogP4.86
Rot. Bonds9

About 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid

5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid (PubChem CID 90717175) has the molecular formula C30H31FN2O6 and a molecular weight of 534.58 g/mol. Its IUPAC name is 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid.

Molecular Properties

Compound Name5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid
PubChem CID90717175
Molecular FormulaC30H31FN2O6
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(C(=O)O)ncc1-2
InChIInChI=1S/C30H31FN2O6/c1-16(2)28-23(11-10-20(34)13-21(35)14-26(36)37)27(17-6-8-19(31)9-7-17)22-5-3-4-18-12-25(30(38)39)32-15-24(18)29(22)33-28/h6-12,15-16,20-21,34-35H,3-5,13-14H2,1-2H3,(H,36,37)(H,38,39)/t20-,21-/m1/s1
InChIKeyXZCJSSHPYDRCSO-NHCUHLMSSA-N
XLogP4.86
TPSA140.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid?
The IUPAC name of 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid (CID 90717175) is 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid.
What is the SMILES notation for 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid?
The canonical SMILES for 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H](O)C[C@@H](O)CC(=O)O)CCCc1cc(C(=O)O)ncc1-2.
What is the InChIKey of 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid?
The InChIKey is XZCJSSHPYDRCSO-NHCUHLMSSA-N. The full InChI is InChI=1S/C30H31FN2O6/c1-16(2)28-23(11-10-20(34)13-21(35)14-26(36)37)27(17-6-8-19(31)9-7-17)22-5-3-4-18-12-25(30(38)39)32-15-24(18)29(22)33-28/h6-12,15-16,20-21,34-35H,3-5,13-14H2,1-2H3,(H,36,37)(H,38,39)/t20-,21-/m1/s1.
What are the key properties of 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid?
5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid has a molecular weight of 534.58 g/mol, XLogP of 4.86, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5R)-6-carboxy-3,5-dihydroxyhex-1-enyl]-6-(4-fluorophenyl)-4-propan-2-yl-3,14-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13-carboxylic acid is sourced from PubChem (CID 90717175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).