7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline

C16H11ClFN5 — CID 58368459

IUPAC7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline
SMILESC[C@H](N=[N+]=[N-])c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C16H11ClFN5/c1-9(21-23-19)13-8-14(17)12-5-6-20-22-16(12)15(13)10-3-2-4-11(18)7-10/h2-9H,1H3/t9-/m0/s1
InChIKeyCGKVFWPOXOWSNU-VIFPVBQESA-N
MW327.75 g/mol
LogP5.46
Rot. Bonds3

About 7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline

7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline (PubChem CID 58368459) has the molecular formula C16H11ClFN5 and a molecular weight of 327.75 g/mol. Its IUPAC name is 7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline.

Molecular Properties

Compound Name7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline
PubChem CID58368459
Molecular FormulaC16H11ClFN5
Molecular Weight327.75 g/mol
Exact Mass327.07
IUPAC Name7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline
SMILESC[C@H](N=[N+]=[N-])c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1
InChIInChI=1S/C16H11ClFN5/c1-9(21-23-19)13-8-14(17)12-5-6-20-22-16(12)15(13)10-3-2-4-11(18)7-10/h2-9H,1H3/t9-/m0/s1
InChIKeyCGKVFWPOXOWSNU-VIFPVBQESA-N
XLogP5.46
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.75
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline?
The IUPAC name of 7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline (CID 58368459) is 7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline.
What is the SMILES notation for 7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline?
The canonical SMILES for 7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline is C[C@H](N=[N+]=[N-])c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1.
What is the InChIKey of 7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline?
The InChIKey is CGKVFWPOXOWSNU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H11ClFN5/c1-9(21-23-19)13-8-14(17)12-5-6-20-22-16(12)15(13)10-3-2-4-11(18)7-10/h2-9H,1H3/t9-/m0/s1.
What are the key properties of 7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline?
7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline has a molecular weight of 327.75 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-azidoethyl]-5-chloro-8-(3-fluorophenyl)cinnoline is sourced from PubChem (CID 58368459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).