[(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone

C34H36FN5O6 — CID 168833251

IUPAC[(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O)N1CCN(c2ccc(O)cc2)C(CO)C1
InChIInChI=1S/C34H36FN5O6/c35-24-8-4-7-22(15-24)29-18-40(37-36-29)30-31(43)28(16-23-20-45-34(46-32(23)30)21-5-2-1-3-6-21)33(44)38-13-14-39(26(17-38)19-41)25-9-11-27(42)12-10-25/h1-12,15,18,23,26,28,30-32,34,41-43H,13-14,16-17,19-20H2/t23-,26?,28-,30-,31+,32+,34?/m1/s1
InChIKeyAPYGDNXCFOTGQN-PVOUBQRPSA-N
MW629.69 g/mol
LogP3.15
Rot. Bonds6

About [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone

[(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 168833251) has the molecular formula C34H36FN5O6 and a molecular weight of 629.69 g/mol. Its IUPAC name is [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone
PubChem CID168833251
Molecular FormulaC34H36FN5O6
Molecular Weight629.69 g/mol
Exact Mass629.26
IUPAC Name[(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O)N1CCN(c2ccc(O)cc2)C(CO)C1
InChIInChI=1S/C34H36FN5O6/c35-24-8-4-7-22(15-24)29-18-40(37-36-29)30-31(43)28(16-23-20-45-34(46-32(23)30)21-5-2-1-3-6-21)33(44)38-13-14-39(26(17-38)19-41)25-9-11-27(42)12-10-25/h1-12,15,18,23,26,28,30-32,34,41-43H,13-14,16-17,19-20H2/t23-,26?,28-,30-,31+,32+,34?/m1/s1
InChIKeyAPYGDNXCFOTGQN-PVOUBQRPSA-N
XLogP3.15
TPSA133.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.69
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone (CID 168833251) is [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone is O=C([C@@H]1C[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O)N1CCN(c2ccc(O)cc2)C(CO)C1.
What is the InChIKey of [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
The InChIKey is APYGDNXCFOTGQN-PVOUBQRPSA-N. The full InChI is InChI=1S/C34H36FN5O6/c35-24-8-4-7-22(15-24)29-18-40(37-36-29)30-31(43)28(16-23-20-45-34(46-32(23)30)21-5-2-1-3-6-21)33(44)38-13-14-39(26(17-38)19-41)25-9-11-27(42)12-10-25/h1-12,15,18,23,26,28,30-32,34,41-43H,13-14,16-17,19-20H2/t23-,26?,28-,30-,31+,32+,34?/m1/s1.
What are the key properties of [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone?
[(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 629.69 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7S,8R,8aS)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]-[3-(hydroxymethyl)-4-(4-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 168833251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).