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

C15H16FN5O — CID 67086569

IUPAC[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1C[C@H]2CCNC[C@H]21
InChIInChI=1S/C15H16FN5O/c16-11-1-2-13(21-18-5-6-19-21)12(7-11)15(22)20-9-10-3-4-17-8-14(10)20/h1-2,5-7,10,14,17H,3-4,8-9H2/t10-,14-/m1/s1
InChIKeyHLQWSXDZNSSEBI-QMTHXVAHSA-N
MW301.32 g/mol
LogP0.84
Rot. Bonds2

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

[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 67086569) has the molecular formula C15H16FN5O and a molecular weight of 301.32 g/mol. Its IUPAC name is [(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID67086569
Molecular FormulaC15H16FN5O
Molecular Weight301.32 g/mol
Exact Mass301.13
IUPAC Name[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cc(F)ccc1-n1nccn1)N1C[C@H]2CCNC[C@H]21
InChIInChI=1S/C15H16FN5O/c16-11-1-2-13(21-18-5-6-19-21)12(7-11)15(22)20-9-10-3-4-17-8-14(10)20/h1-2,5-7,10,14,17H,3-4,8-9H2/t10-,14-/m1/s1
InChIKeyHLQWSXDZNSSEBI-QMTHXVAHSA-N
XLogP0.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-2-one
CID 90654345
3-[2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethynyl]-1H-pyridin-4-one
CID 90654346
US9828368, Example 72
CID 117858117
US9828368, Example 73
CID 117864126
4-(dimethylamino)-2-[(3aR, 7aR)-6-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-3-carbonitrile
CID 145996375
2-[(3aR,7aR)-6-[2-(triazol-2-yl)benzoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1H-pyridin-4-one
CID 145996378
US9586962, Example 252
CID 77283343
US11059828, Example 252
CID 77458335
(R)-(7-Methyl-1,4-diazepan-1-YL)(5-methyl-2-(2H-1,2,3-triazol-2-YL)phenyl)methanone
CID 58386835
N-(4-fluorophenyl)-2-[6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]acetamide
CID 46189314
N-(4-fluorophenyl)-2-[(3S,6R)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]acetamide
CID 46189315
N-(4-fluorophenyl)-2-[(3R,6S)-6-methyl-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]acetamide
CID 46189316

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 67086569) is [(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1cc(F)ccc1-n1nccn1)N1C[C@H]2CCNC[C@H]21.
What is the InChIKey of [(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HLQWSXDZNSSEBI-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H16FN5O/c16-11-1-2-13(21-18-5-6-19-21)12(7-11)15(22)20-9-10-3-4-17-8-14(10)20/h1-2,5-7,10,14,17H,3-4,8-9H2/t10-,14-/m1/s1.
What are the key properties of [(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 301.32 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67086569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).