[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

C22H18ClFN6O2 — CID 67117270

IUPAC[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1c(F)cccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1
InChIInChI=1S/C22H18ClFN6O2/c23-14-4-5-19-16(10-14)27-22(32-19)29-11-13-6-9-28(12-18(13)29)21(31)20-15(24)2-1-3-17(20)30-25-7-8-26-30/h1-5,7-8,10,13,18H,6,9,11-12H2/t13-,18-/m0/s1
InChIKeyMUXDWBWGCFZGSS-UGSOOPFHSA-N
MW452.88 g/mol
LogP3.55
Rot. Bonds3

About [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 67117270) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID67117270
Molecular FormulaC22H18ClFN6O2
Molecular Weight452.88 g/mol
Exact Mass452.12
IUPAC Name[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1c(F)cccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1
InChIInChI=1S/C22H18ClFN6O2/c23-14-4-5-19-16(10-14)27-22(32-19)29-11-13-6-9-28(12-18(13)29)21(31)20-15(24)2-1-3-17(20)30-25-7-8-26-30/h1-5,7-8,10,13,18H,6,9,11-12H2/t13-,18-/m0/s1
InChIKeyMUXDWBWGCFZGSS-UGSOOPFHSA-N
XLogP3.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 67117270) is [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is O=C(c1c(F)cccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1.
What is the InChIKey of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is MUXDWBWGCFZGSS-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-14-4-5-19-16(10-14)27-22(32-19)29-11-13-6-9-28(12-18(13)29)21(31)20-15(24)2-1-3-17(20)30-25-7-8-26-30/h1-5,7-8,10,13,18H,6,9,11-12H2/t13-,18-/m0/s1.
What are the key properties of [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 452.88 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67117270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).