N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide

C31H33ClFN3O5 — CID 171783101

IUPACN-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide
SMILESCOc1cc(OC)c2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@@H](c3cccc(F)c3)C[C@@H](NC(=O)N3CCN(C)CC3)[C@]21O
InChIInChI=1S/C31H33ClFN3O5/c1-35-11-13-36(14-12-35)29(37)34-27-18-24(19-5-4-6-22(33)15-19)31(20-7-9-21(32)10-8-20)30(27,38)28-25(40-3)16-23(39-2)17-26(28)41-31/h4-10,15-17,24,27,38H,11-14,18H2,1-3H3,(H,34,37)/t24-,27-,30+,31-/m1/s1
InChIKeyYKOPMAWFVPQNDI-GWLLCHKASA-N
MW582.07 g/mol
LogP4.48
Rot. Bonds5

About N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide

N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 171783101) has the molecular formula C31H33ClFN3O5 and a molecular weight of 582.07 g/mol. Its IUPAC name is N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide
PubChem CID171783101
Molecular FormulaC31H33ClFN3O5
Molecular Weight582.07 g/mol
Exact Mass581.21
IUPAC NameN-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide
SMILESCOc1cc(OC)c2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@@H](c3cccc(F)c3)C[C@@H](NC(=O)N3CCN(C)CC3)[C@]21O
InChIInChI=1S/C31H33ClFN3O5/c1-35-11-13-36(14-12-35)29(37)34-27-18-24(19-5-4-6-22(33)15-19)31(20-7-9-21(32)10-8-20)30(27,38)28-25(40-3)16-23(39-2)17-26(28)41-31/h4-10,15-17,24,27,38H,11-14,18H2,1-3H3,(H,34,37)/t24-,27-,30+,31-/m1/s1
InChIKeyYKOPMAWFVPQNDI-GWLLCHKASA-N
XLogP4.48
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.07
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide (CID 171783101) is N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide is COc1cc(OC)c2c(c1)O[C@]1(c3ccc(Cl)cc3)[C@@H](c3cccc(F)c3)C[C@@H](NC(=O)N3CCN(C)CC3)[C@]21O.
What is the InChIKey of N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is YKOPMAWFVPQNDI-GWLLCHKASA-N. The full InChI is InChI=1S/C31H33ClFN3O5/c1-35-11-13-36(14-12-35)29(37)34-27-18-24(19-5-4-6-22(33)15-19)31(20-7-9-21(32)10-8-20)30(27,38)28-25(40-3)16-23(39-2)17-26(28)41-31/h4-10,15-17,24,27,38H,11-14,18H2,1-3H3,(H,34,37)/t24-,27-,30+,31-/m1/s1.
What are the key properties of N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide?
N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 582.07 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 171783101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).