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

C22H18ClFN6O2 — CID 67117301

IUPAC[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1
InChIInChI=1S/C22H18ClFN6O2/c23-14-1-4-20-17(9-14)27-22(32-20)29-11-13-5-8-28(12-19(13)29)21(31)16-10-15(24)2-3-18(16)30-25-6-7-26-30/h1-4,6-7,9-10,13,19H,5,8,11-12H2/t13-,19-/m0/s1
InChIKeyPMIGYMQOENSCRV-DJJJIMSYSA-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]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 67117301) 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]-[5-fluoro-2-(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]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID67117301
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]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3nc4cc(Cl)ccc4o3)[C@H]2C1
InChIInChI=1S/C22H18ClFN6O2/c23-14-1-4-20-17(9-14)27-22(32-20)29-11-13-5-8-28(12-19(13)29)21(31)16-10-15(24)2-3-18(16)30-25-6-7-26-30/h1-4,6-7,9-10,13,19H,5,8,11-12H2/t13-,19-/m0/s1
InChIKeyPMIGYMQOENSCRV-DJJJIMSYSA-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]-[5-fluoro-2-(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]-[5-fluoro-2-(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]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 67117301) is [(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-fluoro-2-(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]-[5-fluoro-2-(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]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1cc(F)ccc1-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]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is PMIGYMQOENSCRV-DJJJIMSYSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-14-1-4-20-17(9-14)27-22(32-20)29-11-13-5-8-28(12-19(13)29)21(31)16-10-15(24)2-3-18(16)30-25-6-7-26-30/h1-4,6-7,9-10,13,19H,5,8,11-12H2/t13-,19-/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]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(1R,6S)-8-(5-chloro-1,3-benzoxazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-fluoro-2-(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]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67117301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).