(8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C25H29F2N3O2 — CID 54667699

About (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667699) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54667699
• Molecular Formula: C25H29F2N3O2
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.22
• IUPAC Name: (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: C/C=C/c1ccc([C@H]2[C@H]3CN(C(=O)Nc4cc(F)ccc4F)CCCCN3[C@H]2CO)cc1
• InChI: InChI=1S/C25H29F2N3O2/c1-2-5-17-6-8-18(9-7-17)24-22-15-29(12-3-4-13-30(22)23(24)16-31)25(32)28-21-14-19(26)10-11-20(21)27/h2,5-11,14,22-24,31H,3-4,12-13,15-16H2,1H3,(H,28,32)/b5-2+/t22-,23+,24+/m1/s1
• InChIKey: GVSUSHGZEHYIHW-SMBBKUGLSA-N
• XLogP: 4.45
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667699) is (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is C/C=C/c1ccc([C@H]2[C@H]3CN(C(=O)Nc4cc(F)ccc4F)CCCCN3[C@H]2CO)cc1.

What is the InChIKey of (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is GVSUSHGZEHYIHW-SMBBKUGLSA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-2-5-17-6-8-18(9-7-17)24-22-15-29(12-3-4-13-30(22)23(24)16-31)25(32)28-21-14-19(26)10-11-20(21)27/h2,5-11,14,22-24,31H,3-4,12-13,15-16H2,1H3,(H,28,32)/b5-2+/t22-,23+,24+/m1/s1.

What are the key properties of (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R)-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).