(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C35H28F2N2O2 — CID 175640384

IUPAC(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESFc1ccc(CC(Cc2ccc(F)cc2)(C2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@H]3c4ccccc4C[C@H]3O2)cc1
InChIInChI=1S/C35H28F2N2O2/c36-25-13-9-21(10-14-25)19-35(20-22-11-15-26(37)16-12-22,33-38-31-27-7-3-1-5-23(27)17-29(31)40-33)34-39-32-28-8-4-2-6-24(28)18-30(32)41-34/h1-16,29-32H,17-20H2/t29-,30-,31+,32+/m1/s1
InChIKeyMVWMSRBAQBRPJG-ZRTHHSRSSA-N
MW546.62 g/mol
LogP6.93
Rot. Bonds6

About (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 175640384) has the molecular formula C35H28F2N2O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID175640384
Molecular FormulaC35H28F2N2O2
Molecular Weight546.62 g/mol
Exact Mass546.21
IUPAC Name(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESFc1ccc(CC(Cc2ccc(F)cc2)(C2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@H]3c4ccccc4C[C@H]3O2)cc1
InChIInChI=1S/C35H28F2N2O2/c36-25-13-9-21(10-14-25)19-35(20-22-11-15-26(37)16-12-22,33-38-31-27-7-3-1-5-23(27)17-29(31)40-33)34-39-32-28-8-4-2-6-24(28)18-30(32)41-34/h1-16,29-32H,17-20H2/t29-,30-,31+,32+/m1/s1
InChIKeyMVWMSRBAQBRPJG-ZRTHHSRSSA-N
XLogP6.93
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 175640384) is (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is Fc1ccc(CC(Cc2ccc(F)cc2)(C2=N[C@H]3c4ccccc4C[C@H]3O2)C2=N[C@H]3c4ccccc4C[C@H]3O2)cc1.
What is the InChIKey of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is MVWMSRBAQBRPJG-ZRTHHSRSSA-N. The full InChI is InChI=1S/C35H28F2N2O2/c36-25-13-9-21(10-14-25)19-35(20-22-11-15-26(37)16-12-22,33-38-31-27-7-3-1-5-23(27)17-29(31)40-33)34-39-32-28-8-4-2-6-24(28)18-30(32)41-34/h1-16,29-32H,17-20H2/t29-,30-,31+,32+/m1/s1.
What are the key properties of (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 546.62 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2-[2-[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]-1,3-bis(4-fluorophenyl)propan-2-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 175640384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).