(2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

C32H34F2N2O9 — CID 71753787

IUPAC(2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1c(O)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C32H34F2N2O9/c1-43-30-25(38)20(22-23(27(30)40)29-31(45-32(22)42)28(41)26(39)21(15-37)44-29)14-35-10-12-36(13-11-35)24(16-2-6-18(33)7-3-16)17-4-8-19(34)9-5-17/h2-9,21,24,26,28-29,31,37-41H,10-15H2,1H3/t21-,26-,28+,29+,31-/m1/s1
InChIKeyOMRCJXOKYUNZAT-IRPRPKMMSA-N
MW628.63 g/mol
LogP1.98
Rot. Bonds7

About (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

(2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 71753787) has the molecular formula C32H34F2N2O9 and a molecular weight of 628.63 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

Compound Name(2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID71753787
Molecular FormulaC32H34F2N2O9
Molecular Weight628.63 g/mol
Exact Mass628.22
IUPAC Name(2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1c(O)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C32H34F2N2O9/c1-43-30-25(38)20(22-23(27(30)40)29-31(45-32(22)42)28(41)26(39)21(15-37)44-29)14-35-10-12-36(13-11-35)24(16-2-6-18(33)7-3-16)17-4-8-19(34)9-5-17/h2-9,21,24,26,28-29,31,37-41H,10-15H2,1H3/t21-,26-,28+,29+,31-/m1/s1
InChIKeyOMRCJXOKYUNZAT-IRPRPKMMSA-N
XLogP1.98
TPSA152.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The IUPAC name of (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 71753787) is (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.
What is the SMILES notation for (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The canonical SMILES for (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is COc1c(O)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O.
What is the InChIKey of (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The InChIKey is OMRCJXOKYUNZAT-IRPRPKMMSA-N. The full InChI is InChI=1S/C32H34F2N2O9/c1-43-30-25(38)20(22-23(27(30)40)29-31(45-32(22)42)28(41)26(39)21(15-37)44-29)14-35-10-12-36(13-11-35)24(16-2-6-18(33)7-3-16)17-4-8-19(34)9-5-17/h2-9,21,24,26,28-29,31,37-41H,10-15H2,1H3/t21-,26-,28+,29+,31-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
(2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 628.63 g/mol, XLogP of 1.98, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aR,10bS)-7-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 71753787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).