(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

C30H38FN3O2 — CID 91273927

IUPAC(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(CN2CCN(C)CC2)C[C@@H]1C
InChIInChI=1S/C30H38FN3O2/c1-20-17-30(19-34-14-12-33(4)13-15-34)28(22(3)36-29(30)35)27(21(20)2)11-10-26-9-8-24(18-32-26)23-6-5-7-25(31)16-23/h5-11,16,18,20-22,27-28H,12-15,17,19H2,1-4H3/t20-,21+,22+,27-,28-,30-/m0/s1
InChIKeyHLSYQOKIHDSSBJ-NYORZASCSA-N
MW491.65 g/mol
LogP4.99
Rot. Bonds5

About (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one

(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (PubChem CID 91273927) has the molecular formula C30H38FN3O2 and a molecular weight of 491.65 g/mol. Its IUPAC name is (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
PubChem CID91273927
Molecular FormulaC30H38FN3O2
Molecular Weight491.65 g/mol
Exact Mass491.29
IUPAC Name(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(CN2CCN(C)CC2)C[C@@H]1C
InChIInChI=1S/C30H38FN3O2/c1-20-17-30(19-34-14-12-33(4)13-15-34)28(22(3)36-29(30)35)27(21(20)2)11-10-26-9-8-24(18-32-26)23-6-5-7-25(31)16-23/h5-11,16,18,20-22,27-28H,12-15,17,19H2,1-4H3/t20-,21+,22+,27-,28-,30-/m0/s1
InChIKeyHLSYQOKIHDSSBJ-NYORZASCSA-N
XLogP4.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one with MolForge

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Related Compounds

Vorapaxar
CID 10077130
(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one
CID 9804049
Vorapaxar metabolite M19
CID 24878828
ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]fur an-6-yl]carbamate
CID 16678473
(3R,3aS,4S,4aR,7R,8aR,9aR)-decahydro-7-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]naphtho[2,3-c]furan-1(3H)-one
CID 9890926
(3R,3aS,4S,5R,6S,7aR)-5-ethyl-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 9886874
(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(pyridin-3-yl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 9908345
(3R,3aS,4S,4aR,8aS,9aR)-4-{(E)-2-[5-(3-Fluoro-phenyl)-pyridin-2-yl]-vinyl}-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 11697104
(3R,3aS,4S,4aR,6R,8aS,9aR)-6-hydroxy-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 16100353
(1R,3aR,4aS,8aS,9S,9aS)-1-methyl-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrothiopyrano[4,3-f][2]benzofuran-3-one
CID 23630913
(1R,3aR,4aS,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isochromen-3-one
CID 23631104
ethyl (1R,3aR,4aS,8aS,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-(5-pyridin-2-yl-2-pyridinyl)ethenyl]-1,3a,4,4a,5,7,8,8a,9,9a-decahydrofuro[3,4-g]isoquinoline-6-carboxylate
CID 23631275

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one (CID 91273927) is (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is C[C@H]1[C@H](C=Cc2ccc(-c3cccc(F)c3)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(CN2CCN(C)CC2)C[C@@H]1C.
What is the InChIKey of (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
The InChIKey is HLSYQOKIHDSSBJ-NYORZASCSA-N. The full InChI is InChI=1S/C30H38FN3O2/c1-20-17-30(19-34-14-12-33(4)13-15-34)28(22(3)36-29(30)35)27(21(20)2)11-10-26-9-8-24(18-32-26)23-6-5-7-25(31)16-23/h5-11,16,18,20-22,27-28H,12-15,17,19H2,1-4H3/t20-,21+,22+,27-,28-,30-/m0/s1.
What are the key properties of (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one?
(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one has a molecular weight of 491.65 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,5,6-trimethyl-7a-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 91273927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).