N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide

C30H30ClFN2O6 — CID 167495447

IUPACN-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(=O)N3CCOCC3)[C@@]21O
InChIInChI=1S/C30H30ClFN2O6/c1-37-22-15-24(38-2)27-25(16-22)40-30(19-6-8-20(31)9-7-19)23(18-4-3-5-21(32)14-18)17-26(29(27,30)36)33-28(35)34-10-12-39-13-11-34/h3-9,14-16,23,26,36H,10-13,17H2,1-2H3,(H,33,35)/t23-,26-,29+,30-/m0/s1
InChIKeyYTGSEQCJKJKHLQ-STTJFPABSA-N
MW569.03 g/mol
LogP4.57
Rot. Bonds5

About N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide

N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide (PubChem CID 167495447) has the molecular formula C30H30ClFN2O6 and a molecular weight of 569.03 g/mol. Its IUPAC name is N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide
PubChem CID167495447
Molecular FormulaC30H30ClFN2O6
Molecular Weight569.03 g/mol
Exact Mass568.18
IUPAC NameN-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(=O)N3CCOCC3)[C@@]21O
InChIInChI=1S/C30H30ClFN2O6/c1-37-22-15-24(38-2)27-25(16-22)40-30(19-6-8-20(31)9-7-19)23(18-4-3-5-21(32)14-18)17-26(29(27,30)36)33-28(35)34-10-12-39-13-11-34/h3-9,14-16,23,26,36H,10-13,17H2,1-2H3,(H,33,35)/t23-,26-,29+,30-/m0/s1
InChIKeyYTGSEQCJKJKHLQ-STTJFPABSA-N
XLogP4.57
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.03
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide (CID 167495447) is N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3cccc(F)c3)C[C@H](NC(=O)N3CCOCC3)[C@@]21O.
What is the InChIKey of N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide?
The InChIKey is YTGSEQCJKJKHLQ-STTJFPABSA-N. The full InChI is InChI=1S/C30H30ClFN2O6/c1-37-22-15-24(38-2)27-25(16-22)40-30(19-6-8-20(31)9-7-19)23(18-4-3-5-21(32)14-18)17-26(29(27,30)36)33-28(35)34-10-12-39-13-11-34/h3-9,14-16,23,26,36H,10-13,17H2,1-2H3,(H,33,35)/t23-,26-,29+,30-/m0/s1.
What are the key properties of N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide?
N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide has a molecular weight of 569.03 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]morpholine-4-carboxamide is sourced from PubChem (CID 167495447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).