(2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol

C19H20FN3O — CID 160679533

About (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol

(2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol (PubChem CID 160679533) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol
• PubChem CID: 160679533
• Molecular Formula: C19H20FN3O
• Molecular Weight: 325.39 g/mol
• Exact Mass: 325.16
• IUPAC Name: (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol
• SMILES: CC[C@H](O)C[C@@H]1c2ccccc2Cc2ccc(F)cc2[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C19H20FN3O/c1-2-15(24)11-18-16-6-4-3-5-12(16)9-13-7-8-14(20)10-17(13)19(18)22-23-21/h3-8,10,15,18-19,24H,2,9,11H2,1H3/t15-,18+,19-/m0/s1
• InChIKey: RNYMGYDMLOYVSB-IPELMVKDSA-N
• XLogP: 5.03
• TPSA: 68.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	325.39
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol?

The IUPAC name of (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol (CID 160679533) is (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol.

What is the SMILES notation for (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol?

The canonical SMILES for (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol is CC[C@H](O)C[C@@H]1c2ccccc2Cc2ccc(F)cc2[C@@H]1N=[N+]=[N-].

What is the InChIKey of (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol?

The InChIKey is RNYMGYDMLOYVSB-IPELMVKDSA-N. The full InChI is InChI=1S/C19H20FN3O/c1-2-15(24)11-18-16-6-4-3-5-12(16)9-13-7-8-14(20)10-17(13)19(18)22-23-21/h3-8,10,15,18-19,24H,2,9,11H2,1H3/t15-,18+,19-/m0/s1.

What are the key properties of (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol?

(2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol has a molecular weight of 325.39 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(9R,10R)-10-azido-13-fluoro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]butan-2-ol is sourced from PubChem (CID 160679533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).