(4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

C30H31FN2O2 — CID 54667214

About (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

(4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54667214) has the molecular formula C30H31FN2O2 and a molecular weight of 470.59 g/mol. Its IUPAC name is (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

• Compound Name: (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
• PubChem CID: 54667214
• Molecular Formula: C30H31FN2O2
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.24
• IUPAC Name: (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
• SMILES: O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1
• InChI: InChI=1S/C30H31FN2O2/c31-26-16-14-25(15-17-26)30(35)32-18-4-5-19-33-27(20-32)29(28(33)21-34)24-12-10-23(11-13-24)9-8-22-6-2-1-3-7-22/h1-3,6-17,27-29,34H,4-5,18-21H2/b9-8+/t27-,28+,29+/m0/s1
• InChIKey: WHMCLWXCYARSRE-NZJOPJQUSA-N
• XLogP: 5.06
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The IUPAC name of (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54667214) is (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

What is the SMILES notation for (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The canonical SMILES for (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is O=C(c1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1.

What is the InChIKey of (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

The InChIKey is WHMCLWXCYARSRE-NZJOPJQUSA-N. The full InChI is InChI=1S/C30H31FN2O2/c31-26-16-14-25(15-17-26)30(35)32-18-4-5-19-33-27(20-32)29(28(33)21-34)24-12-10-23(11-13-24)9-8-22-6-2-1-3-7-22/h1-3,6-17,27-29,34H,4-5,18-21H2/b9-8+/t27-,28+,29+/m0/s1.

What are the key properties of (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?

(4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 470.59 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[(E)-2-phenylethenyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54667214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).