6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one

C26H24FN7O2 — CID 164860946

IUPAC6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)ccc21
InChIInChI=1S/C26H24FN7O2/c1-33-19-7-6-14(10-20(19)36-25(33)35)22-23-24(32-31-22)30-21(11-29-23)34-9-8-15-17(12-34)26(15,13-28)16-4-2-3-5-18(16)27/h2-7,10-11,15,17H,8-9,12-13,28H2,1H3,(H,30,31,32)/t15-,17+,26-/m1/s1
InChIKeyAOYOIONCRXEFMR-RSBAUJLWSA-N
MW485.52 g/mol
LogP2.96
Rot. Bonds4

About 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one

6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 164860946) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID164860946
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)ccc21
InChIInChI=1S/C26H24FN7O2/c1-33-19-7-6-14(10-20(19)36-25(33)35)22-23-24(32-31-22)30-21(11-29-23)34-9-8-15-17(12-34)26(15,13-28)16-4-2-3-5-18(16)27/h2-7,10-11,15,17H,8-9,12-13,28H2,1H3,(H,30,31,32)/t15-,17+,26-/m1/s1
InChIKeyAOYOIONCRXEFMR-RSBAUJLWSA-N
XLogP2.96
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
CID 50898349
7-[1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
CID 53316730
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
CID 53319366
3-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
CID 53324650
3-(7-methoxy-1H-indazol-5-yl)-2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazine
CID 142401414
3-[(4-fluorophenyl)methyl]-6-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,3-benzoxazol-2-one
CID 168275486
6-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[(4-fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 168297504
6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 25141796
6-[4-[[(3S)-3-Methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]methyl]-1H-pyrazol-3-yl]-2(3H)-benzoxazolone
CID 25142048
US9944647, Example 54
CID 122584029
US9944647, Example 58
CID 122584112
US10513523, Example 173
CID 122656104

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one (CID 164860946) is 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)ccc21.
What is the InChIKey of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is AOYOIONCRXEFMR-RSBAUJLWSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-33-19-7-6-14(10-20(19)36-25(33)35)22-23-24(32-31-22)30-21(11-29-23)34-9-8-15-17(12-34)26(15,13-28)16-4-2-3-5-18(16)27/h2-7,10-11,15,17H,8-9,12-13,28H2,1H3,(H,30,31,32)/t15-,17+,26-/m1/s1.
What are the key properties of 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one?
6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 485.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 164860946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).