(6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one

C25H27F3N2O2 — CID 20756541

IUPAC(6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one
SMILESO=C1C(c2ccc(C(F)(F)F)cc2)OC/C=C\CN1[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C25H27F3N2O2/c26-25(27,28)21-12-10-20(11-13-21)23-24(31)30(16-6-7-17-32-23)22(18-29-14-4-5-15-29)19-8-2-1-3-9-19/h1-3,6-13,22-23H,4-5,14-18H2/b7-6-/t22-,23?/m1/s1
InChIKeyAWHWBPFITMFIJK-MCQLTANOSA-N
MW444.50 g/mol
LogP5.00
Rot. Bonds5

About (6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one

(6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one (PubChem CID 20756541) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one.

Molecular Properties

Compound Name(6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one
PubChem CID20756541
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name(6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one
SMILESO=C1C(c2ccc(C(F)(F)F)cc2)OC/C=C\CN1[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C25H27F3N2O2/c26-25(27,28)21-12-10-20(11-13-21)23-24(31)30(16-6-7-17-32-23)22(18-29-14-4-5-15-29)19-8-2-1-3-9-19/h1-3,6-13,22-23H,4-5,14-18H2/b7-6-/t22-,23?/m1/s1
InChIKeyAWHWBPFITMFIJK-MCQLTANOSA-N
XLogP5.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one?
The IUPAC name of (6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one (CID 20756541) is (6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one.
What is the SMILES notation for (6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one?
The canonical SMILES for (6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one is O=C1C(c2ccc(C(F)(F)F)cc2)OC/C=C\CN1[C@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of (6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one?
The InChIKey is AWHWBPFITMFIJK-MCQLTANOSA-N. The full InChI is InChI=1S/C25H27F3N2O2/c26-25(27,28)21-12-10-20(11-13-21)23-24(31)30(16-6-7-17-32-23)22(18-29-14-4-5-15-29)19-8-2-1-3-9-19/h1-3,6-13,22-23H,4-5,14-18H2/b7-6-/t22-,23?/m1/s1.
What are the key properties of (6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one?
(6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one has a molecular weight of 444.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-4-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-2-[4-(trifluoromethyl)phenyl]-5,8-dihydro-1,4-oxazocin-3-one is sourced from PubChem (CID 20756541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).