[5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone

C23H19ClFN7O — CID 46883908

IUPAC[5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESO=C(c1cc(Cl)ccc1-n1nccn1)N1CC2CC(C1)N(c1ncc3cc(F)ccc3n1)C2
InChIInChI=1S/C23H19ClFN7O/c24-16-1-4-21(32-27-5-6-28-32)19(9-16)22(33)30-11-14-7-18(13-30)31(12-14)23-26-10-15-8-17(25)2-3-20(15)29-23/h1-6,8-10,14,18H,7,11-13H2
InChIKeyHVXSUZLOKRFHBC-UHFFFAOYSA-N
MW463.90 g/mol
LogP3.35
Rot. Bonds3

About [5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone

[5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 46883908) has the molecular formula C23H19ClFN7O and a molecular weight of 463.90 g/mol. Its IUPAC name is [5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
PubChem CID46883908
Molecular FormulaC23H19ClFN7O
Molecular Weight463.90 g/mol
Exact Mass463.13
IUPAC Name[5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESO=C(c1cc(Cl)ccc1-n1nccn1)N1CC2CC(C1)N(c1ncc3cc(F)ccc3n1)C2
InChIInChI=1S/C23H19ClFN7O/c24-16-1-4-21(32-27-5-6-28-32)19(9-16)22(33)30-11-14-7-18(13-30)31(12-14)23-26-10-15-8-17(25)2-3-20(15)29-23/h1-6,8-10,14,18H,7,11-13H2
InChIKeyHVXSUZLOKRFHBC-UHFFFAOYSA-N
XLogP3.35
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone?
The IUPAC name of [5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone (CID 46883908) is [5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone.
What is the SMILES notation for [5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone?
The canonical SMILES for [5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone is O=C(c1cc(Cl)ccc1-n1nccn1)N1CC2CC(C1)N(c1ncc3cc(F)ccc3n1)C2.
What is the InChIKey of [5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone?
The InChIKey is HVXSUZLOKRFHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN7O/c24-16-1-4-21(32-27-5-6-28-32)19(9-16)22(33)30-11-14-7-18(13-30)31(12-14)23-26-10-15-8-17(25)2-3-20(15)29-23/h1-6,8-10,14,18H,7,11-13H2.
What are the key properties of [5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone?
[5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 463.90 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(triazol-2-yl)phenyl]-[6-(6-fluoroquinazolin-2-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 46883908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).