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

C28H27BrFNO5 — CID 67949367

IUPACN-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](c2cccc(F)c2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cc(OC)c3[C@]12O
InChIInChI=1S/C28H27BrFNO5/c1-4-25(32)31-24-15-21(16-6-5-7-19(30)12-16)28(17-8-10-18(29)11-9-17)27(24,33)26-22(35-3)13-20(34-2)14-23(26)36-28/h5-14,21,24,33H,4,15H2,1-3H3,(H,31,32)/t21-,24-,27+,28-/m0/s1
InChIKeyZQOVNXHHRHEKCT-TXSIRGRGSA-N
MW556.43 g/mol
LogP5.16
Rot. Bonds6

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

N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide (PubChem CID 67949367) has the molecular formula C28H27BrFNO5 and a molecular weight of 556.43 g/mol. Its IUPAC name is N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide
PubChem CID67949367
Molecular FormulaC28H27BrFNO5
Molecular Weight556.43 g/mol
Exact Mass555.11
IUPAC NameN-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](c2cccc(F)c2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cc(OC)c3[C@]12O
InChIInChI=1S/C28H27BrFNO5/c1-4-25(32)31-24-15-21(16-6-5-7-19(30)12-16)28(17-8-10-18(29)11-9-17)27(24,33)26-22(35-3)13-20(34-2)14-23(26)36-28/h5-14,21,24,33H,4,15H2,1-3H3,(H,31,32)/t21-,24-,27+,28-/m0/s1
InChIKeyZQOVNXHHRHEKCT-TXSIRGRGSA-N
XLogP5.16
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.43
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide?
The IUPAC name of N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide (CID 67949367) is N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide.
What is the SMILES notation for N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide?
The canonical SMILES for N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide is CCC(=O)N[C@H]1C[C@@H](c2cccc(F)c2)[C@]2(c3ccc(Br)cc3)Oc3cc(OC)cc(OC)c3[C@]12O.
What is the InChIKey of N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide?
The InChIKey is ZQOVNXHHRHEKCT-TXSIRGRGSA-N. The full InChI is InChI=1S/C28H27BrFNO5/c1-4-25(32)31-24-15-21(16-6-5-7-19(30)12-16)28(17-8-10-18(29)11-9-17)27(24,33)26-22(35-3)13-20(34-2)14-23(26)36-28/h5-14,21,24,33H,4,15H2,1-3H3,(H,31,32)/t21-,24-,27+,28-/m0/s1.
What are the key properties of N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide?
N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide has a molecular weight of 556.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl]propanamide is sourced from PubChem (CID 67949367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).