oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C31H30FN3O3 — CID 169012447

IUPACoxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)OC3CCOCC3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C31H30FN3O3/c1-20-15-28-22(17-33-35(28)24-9-7-23(32)8-10-24)16-26(20)31-19-34(30(36)38-25-11-13-37-14-12-25)18-27(31)29(31)21-5-3-2-4-6-21/h2-10,15-17,25,27,29H,11-14,18-19H2,1H3/t27-,29-,31+/m0/s1
InChIKeyUGNVUWUNHHKRGI-DEDOGFMKSA-N
MW511.60 g/mol
LogP5.76
Rot. Bonds4

About oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 169012447) has the molecular formula C31H30FN3O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID169012447
Molecular FormulaC31H30FN3O3
Molecular Weight511.60 g/mol
Exact Mass511.23
IUPAC Nameoxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)OC3CCOCC3)C[C@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C31H30FN3O3/c1-20-15-28-22(17-33-35(28)24-9-7-23(32)8-10-24)16-26(20)31-19-34(30(36)38-25-11-13-37-14-12-25)18-27(31)29(31)21-5-3-2-4-6-21/h2-10,15-17,25,27,29H,11-14,18-19H2,1H3/t27-,29-,31+/m0/s1
InChIKeyUGNVUWUNHHKRGI-DEDOGFMKSA-N
XLogP5.76
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 169012447) is oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@]12CN(C(=O)OC3CCOCC3)C[C@H]1[C@@H]2c1ccccc1.
What is the InChIKey of oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is UGNVUWUNHHKRGI-DEDOGFMKSA-N. The full InChI is InChI=1S/C31H30FN3O3/c1-20-15-28-22(17-33-35(28)24-9-7-23(32)8-10-24)16-26(20)31-19-34(30(36)38-25-11-13-37-14-12-25)18-27(31)29(31)21-5-3-2-4-6-21/h2-10,15-17,25,27,29H,11-14,18-19H2,1H3/t27-,29-,31+/m0/s1.
What are the key properties of oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 169012447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).