tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane

C41H40Cl2F2N4O6 — CID 175889879

IUPACtert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(c3c(F)ccc4c3OC(C)(c3ccc(Cl)cn3)O4)[C@@H]2C1.CC1(c2ccc(Cl)cn2)Oc2ccc(F)c(C3[C@H]4CNC[C@@H]34)c2O1
InChIInChI=1S/C23H24ClFN2O4.C18H16ClFN2O2/c1-22(2,3)31-21(28)27-10-13-14(11-27)18(13)19-15(25)6-7-16-20(19)30-23(4,29-16)17-8-5-12(24)9-26-17;1-18(14-5-2-9(19)6-22-14)23-13-4-3-12(20)16(17(13)24-18)15-10-7-21-8-11(10)15/h5-9,13-14,18H,10-11H2,1-4H3;2-6,10-11,15,21H,7-8H2,1H3/t13-,14+,18?,23?;10-,11+,15?,18?
InChIKeyFSZHANCIDXOHDP-SSNNNRMYSA-N
MW793.70 g/mol
LogP8.55
Rot. Bonds4

About tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane

tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 175889879) has the molecular formula C41H40Cl2F2N4O6 and a molecular weight of 793.70 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID175889879
Molecular FormulaC41H40Cl2F2N4O6
Molecular Weight793.70 g/mol
Exact Mass792.23
IUPAC Nametert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(c3c(F)ccc4c3OC(C)(c3ccc(Cl)cn3)O4)[C@@H]2C1.CC1(c2ccc(Cl)cn2)Oc2ccc(F)c(C3[C@H]4CNC[C@@H]34)c2O1
InChIInChI=1S/C23H24ClFN2O4.C18H16ClFN2O2/c1-22(2,3)31-21(28)27-10-13-14(11-27)18(13)19-15(25)6-7-16-20(19)30-23(4,29-16)17-8-5-12(24)9-26-17;1-18(14-5-2-9(19)6-22-14)23-13-4-3-12(20)16(17(13)24-18)15-10-7-21-8-11(10)15/h5-9,13-14,18H,10-11H2,1-4H3;2-6,10-11,15,21H,7-8H2,1H3/t13-,14+,18?,23?;10-,11+,15?,18?
InChIKeyFSZHANCIDXOHDP-SSNNNRMYSA-N
XLogP8.55
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.70
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane (CID 175889879) is tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane is CC(C)(C)OC(=O)N1C[C@@H]2C(c3c(F)ccc4c3OC(C)(c3ccc(Cl)cn3)O4)[C@@H]2C1.CC1(c2ccc(Cl)cn2)Oc2ccc(F)c(C3[C@H]4CNC[C@@H]34)c2O1.
What is the InChIKey of tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is FSZHANCIDXOHDP-SSNNNRMYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4.C18H16ClFN2O2/c1-22(2,3)31-21(28)27-10-13-14(11-27)18(13)19-15(25)6-7-16-20(19)30-23(4,29-16)17-8-5-12(24)9-26-17;1-18(14-5-2-9(19)6-22-14)23-13-4-3-12(20)16(17(13)24-18)15-10-7-21-8-11(10)15/h5-9,13-14,18H,10-11H2,1-4H3;2-6,10-11,15,21H,7-8H2,1H3/t13-,14+,18?,23?;10-,11+,15?,18?.
What are the key properties of tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane?
tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 793.70 g/mol, XLogP of 8.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 175889879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).