4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane

C23H30FN3O — CID 176900801

IUPAC4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
SMILESCC(C)n1nc(-c2cccc(F)c2)cc1C1C2CC(N3CCCOCC3)CC21
InChIInChI=1S/C23H30FN3O/c1-15(2)27-22(14-21(25-27)16-5-3-6-17(24)11-16)23-19-12-18(13-20(19)23)26-7-4-9-28-10-8-26/h3,5-6,11,14-15,18-20,23H,4,7-10,12-13H2,1-2H3
InChIKeyGIANHJVWLRPLFK-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.48
Rot. Bonds4

About 4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane

4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane (PubChem CID 176900801) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is 4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
PubChem CID176900801
Molecular FormulaC23H30FN3O
Molecular Weight383.51 g/mol
Exact Mass383.24
IUPAC Name4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
SMILESCC(C)n1nc(-c2cccc(F)c2)cc1C1C2CC(N3CCCOCC3)CC21
InChIInChI=1S/C23H30FN3O/c1-15(2)27-22(14-21(25-27)16-5-3-6-17(24)11-16)23-19-12-18(13-20(19)23)26-7-4-9-28-10-8-26/h3,5-6,11,14-15,18-20,23H,4,7-10,12-13H2,1-2H3
InChIKeyGIANHJVWLRPLFK-UHFFFAOYSA-N
XLogP4.48
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[3-(1,4-oxazepan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile
CID 176900763
4-[6-[2-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
CID 176900814
5-[5-[(1R,5S)-3-(1,4-diazepan-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 154971498
4-[6-[1-butan-2-yl-3-[1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
CID 123741344
5-[5-[(1S,5R)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine;5-[5-[(1S,5R)-3-[(3S)-3-methylmorpholin-4-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;5-[5-[(1R,5S)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)pyridin-2-amine
CID 157104559
5-[1-(2,2-difluoroethyl)-5-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 118161605
5-[1-butan-2-yl-5-[3-(1,3-oxazepan-3-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123165614
(3R)-3-methyl-4-[(1R,5R)-6-[1-propan-2-yl-3-[2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
CID 176900793
(5R)-9-[(1S,5R)-6-[1-propan-2-yl-3-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-2λ6-thia-9-azaspiro[4.5]decane 2,2-dioxide
CID 168906779
5-[5-[(1R,5S)-3-(8-methyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 118161604
5-[5-[(1S,5R)-3-(3-methoxypyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
CID 118161591
5-[5-[3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 123949924

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?
The IUPAC name of 4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane (CID 176900801) is 4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane.
What is the SMILES notation for 4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?
The canonical SMILES for 4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane is CC(C)n1nc(-c2cccc(F)c2)cc1C1C2CC(N3CCCOCC3)CC21.
What is the InChIKey of 4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?
The InChIKey is GIANHJVWLRPLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O/c1-15(2)27-22(14-21(25-27)16-5-3-6-17(24)11-16)23-19-12-18(13-20(19)23)26-7-4-9-28-10-8-26/h3,5-6,11,14-15,18-20,23H,4,7-10,12-13H2,1-2H3.
What are the key properties of 4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane?
4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane has a molecular weight of 383.51 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(3-fluorophenyl)-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane is sourced from PubChem (CID 176900801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).