3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C22H28F2N2O2 — CID 139383428

IUPAC3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(C1C[C@@H]3[C@H](C1)C3(F)F)C2
InChIInChI=1S/C22H28F2N2O2/c1-28-21(14-5-2-4-13(8-14)20(25)27)15-6-3-7-16(21)12-26(11-15)17-9-18-19(10-17)22(18,23)24/h2,4-5,8,15-19H,3,6-7,9-12H2,1H3,(H2,25,27)/t15?,16?,17?,18-,19+,21?
InChIKeyKXXOVXXUFUENAW-MATALBBQSA-N
MW390.47 g/mol
LogP3.40
Rot. Bonds4

About 3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139383428) has the molecular formula C22H28F2N2O2 and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139383428
Molecular FormulaC22H28F2N2O2
Molecular Weight390.47 g/mol
Exact Mass390.21
IUPAC Name3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(C1C[C@@H]3[C@H](C1)C3(F)F)C2
InChIInChI=1S/C22H28F2N2O2/c1-28-21(14-5-2-4-13(8-14)20(25)27)15-6-3-7-16(21)12-26(11-15)17-9-18-19(10-17)22(18,23)24/h2,4-5,8,15-19H,3,6-7,9-12H2,1H3,(H2,25,27)/t15?,16?,17?,18-,19+,21?
InChIKeyKXXOVXXUFUENAW-MATALBBQSA-N
XLogP3.40
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139383428) is 3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(C1C[C@@H]3[C@H](C1)C3(F)F)C2.
What is the InChIKey of 3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is KXXOVXXUFUENAW-MATALBBQSA-N. The full InChI is InChI=1S/C22H28F2N2O2/c1-28-21(14-5-2-4-13(8-14)20(25)27)15-6-3-7-16(21)12-26(11-15)17-9-18-19(10-17)22(18,23)24/h2,4-5,8,15-19H,3,6-7,9-12H2,1H3,(H2,25,27)/t15?,16?,17?,18-,19+,21?.
What are the key properties of 3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 390.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139383428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).