propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate

C33H38FNO4 — CID 59893867

IUPACpropyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCCCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1ccccc1-2
InChIInChI=1S/C33H38FNO4/c1-4-18-39-30(38)20-26(37)19-25(36)16-17-29-31(23-12-14-24(34)15-13-23)28-11-7-9-22-8-5-6-10-27(22)33(28)35-32(29)21(2)3/h5-6,8,10,12-17,21,25-26,36-37H,4,7,9,11,18-20H2,1-3H3/b17-16+/t25-,26-/m1/s1
InChIKeyLNQQHDNTGKGXAB-BWFIYFDGSA-N
MW531.67 g/mol
LogP6.64
Rot. Bonds10

About propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate

propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 59893867) has the molecular formula C33H38FNO4 and a molecular weight of 531.67 g/mol. Its IUPAC name is propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namepropyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID59893867
Molecular FormulaC33H38FNO4
Molecular Weight531.67 g/mol
Exact Mass531.28
IUPAC Namepropyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate
SMILESCCCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1ccccc1-2
InChIInChI=1S/C33H38FNO4/c1-4-18-39-30(38)20-26(37)19-25(36)16-17-29-31(23-12-14-24(34)15-13-23)28-11-7-9-22-8-5-6-10-27(22)33(28)35-32(29)21(2)3/h5-6,8,10,12-17,21,25-26,36-37H,4,7,9,11,18-20H2,1-3H3/b17-16+/t25-,26-/m1/s1
InChIKeyLNQQHDNTGKGXAB-BWFIYFDGSA-N
XLogP6.64
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate (CID 59893867) is propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate is CCCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCc1ccccc1-2.
What is the InChIKey of propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is LNQQHDNTGKGXAB-BWFIYFDGSA-N. The full InChI is InChI=1S/C33H38FNO4/c1-4-18-39-30(38)20-26(37)19-25(36)16-17-29-31(23-12-14-24(34)15-13-23)28-11-7-9-22-8-5-6-10-27(22)33(28)35-32(29)21(2)3/h5-6,8,10,12-17,21,25-26,36-37H,4,7,9,11,18-20H2,1-3H3/b17-16+/t25-,26-/m1/s1.
What are the key properties of propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate?
propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 531.67 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 59893867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).