(3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one

C24H29FN2O — CID 155985816

IUPAC(3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one
SMILESCC(C)CN1C(=O)N(c2ccc(F)cc2)[C@@H]2[C@H](c3ccccc3)CCCC[C@@H]21
InChIInChI=1S/C24H29FN2O/c1-17(2)16-26-22-11-7-6-10-21(18-8-4-3-5-9-18)23(22)27(24(26)28)20-14-12-19(25)13-15-20/h3-5,8-9,12-15,17,21-23H,6-7,10-11,16H2,1-2H3/t21-,22-,23+/m0/s1
InChIKeyPEPXZONKCHZXMK-RJGXRXQPSA-N
MW380.51 g/mol
LogP5.82
Rot. Bonds4

About (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one

(3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one (PubChem CID 155985816) has the molecular formula C24H29FN2O and a molecular weight of 380.51 g/mol. Its IUPAC name is (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one.

Molecular Properties

Compound Name(3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one
PubChem CID155985816
Molecular FormulaC24H29FN2O
Molecular Weight380.51 g/mol
Exact Mass380.23
IUPAC Name(3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one
SMILESCC(C)CN1C(=O)N(c2ccc(F)cc2)[C@@H]2[C@H](c3ccccc3)CCCC[C@@H]21
InChIInChI=1S/C24H29FN2O/c1-17(2)16-26-22-11-7-6-10-21(18-8-4-3-5-9-18)23(22)27(24(26)28)20-14-12-19(25)13-15-20/h3-5,8-9,12-15,17,21-23H,6-7,10-11,16H2,1-2H3/t21-,22-,23+/m0/s1
InChIKeyPEPXZONKCHZXMK-RJGXRXQPSA-N
XLogP5.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one?
The IUPAC name of (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one (CID 155985816) is (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one.
What is the SMILES notation for (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one?
The canonical SMILES for (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one is CC(C)CN1C(=O)N(c2ccc(F)cc2)[C@@H]2[C@H](c3ccccc3)CCCC[C@@H]21.
What is the InChIKey of (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one?
The InChIKey is PEPXZONKCHZXMK-RJGXRXQPSA-N. The full InChI is InChI=1S/C24H29FN2O/c1-17(2)16-26-22-11-7-6-10-21(18-8-4-3-5-9-18)23(22)27(24(26)28)20-14-12-19(25)13-15-20/h3-5,8-9,12-15,17,21-23H,6-7,10-11,16H2,1-2H3/t21-,22-,23+/m0/s1.
What are the key properties of (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one?
(3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one has a molecular weight of 380.51 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aS)-3-(4-fluorophenyl)-1-(2-methylpropyl)-4-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d]imidazol-2-one is sourced from PubChem (CID 155985816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).