5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C92H139F2N19O5S — CID 157493671

IUPAC5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2Cc1cc[nH]c(=O)c1.CC(C)(C)N1CC2CC(C1)N2Cc1ccc(=O)[nH]c1.CC(C)(C)N1CC2CC(C1)N2Cc1ccc(C#N)nc1.COc1ccnc(CN2C3CC2CN(C(C)(C)C)C3)c1F.COc1cnc(CN2C3CC2CN(C(C)(C)C)C3)c(F)c1.COc1ncc(CN2C3CC2CN(C(C)(C)C)C3)s1
InChIInChI=1S/2C16H24FN3O.C16H22N4.2C15H23N3O.C14H23N3OS/c1-16(2,3)19-8-11-5-12(9-19)20(11)10-15-14(17)6-13(21-4)7-18-15;1-16(2,3)19-8-11-7-12(9-19)20(11)10-13-15(17)14(21-4)5-6-18-13;1-16(2,3)19-10-14-6-15(11-19)20(14)9-12-4-5-13(7-17)18-8-12;1-15(2,3)17-9-12-6-13(10-17)18(12)8-11-4-5-14(19)16-7-11;1-15(2,3)17-9-12-7-13(10-17)18(12)8-11-4-5-16-14(19)6-11;1-14(2,3)16-7-10-5-11(8-16)17(10)9-12-6-15-13(18-4)19-12/h6-7,11-12H,5,8-10H2,1-4H3;5-6,11-12H,7-10H2,1-4H3;4-5,8,14-15H,6,9-11H2,1-3H3;4-5,7,12-13H,6,8-10H2,1-3H3,(H,16,19);4-6,12-13H,7-10H2,1-3H3,(H,16,19);6,10-11H,5,7-9H2,1-4H3
InChIKeyBXOLQMCERMWMLK-UHFFFAOYSA-N
MW1661.31 g/mol
LogP11.66
Rot. Bonds15

About 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 157493671) has the molecular formula C92H139F2N19O5S and a molecular weight of 1661.31 g/mol. Its IUPAC name is 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID157493671
Molecular FormulaC92H139F2N19O5S
Molecular Weight1661.31 g/mol
Exact Mass1660.09
IUPAC Name5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1CC2CC(C1)N2Cc1cc[nH]c(=O)c1.CC(C)(C)N1CC2CC(C1)N2Cc1ccc(=O)[nH]c1.CC(C)(C)N1CC2CC(C1)N2Cc1ccc(C#N)nc1.COc1ccnc(CN2C3CC2CN(C(C)(C)C)C3)c1F.COc1cnc(CN2C3CC2CN(C(C)(C)C)C3)c(F)c1.COc1ncc(CN2C3CC2CN(C(C)(C)C)C3)s1
InChIInChI=1S/2C16H24FN3O.C16H22N4.2C15H23N3O.C14H23N3OS/c1-16(2,3)19-8-11-5-12(9-19)20(11)10-15-14(17)6-13(21-4)7-18-15;1-16(2,3)19-8-11-7-12(9-19)20(11)10-13-15(17)14(21-4)5-6-18-13;1-16(2,3)19-10-14-6-15(11-19)20(14)9-12-4-5-13(7-17)18-8-12;1-15(2,3)17-9-12-6-13(10-17)18(12)8-11-4-5-14(19)16-7-11;1-15(2,3)17-9-12-7-13(10-17)18(12)8-11-4-5-16-14(19)6-11;1-14(2,3)16-7-10-5-11(8-16)17(10)9-12-6-15-13(18-4)19-12/h6-7,11-12H,5,8-10H2,1-4H3;5-6,11-12H,7-10H2,1-4H3;4-5,8,14-15H,6,9-11H2,1-3H3;4-5,7,12-13H,6,8-10H2,1-3H3,(H,16,19);4-6,12-13H,7-10H2,1-3H3,(H,16,19);6,10-11H,5,7-9H2,1-4H3
InChIKeyBXOLQMCERMWMLK-UHFFFAOYSA-N
XLogP11.66
TPSA207.64 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.31
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Analyze 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 157493671) is 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)N1CC2CC(C1)N2Cc1cc[nH]c(=O)c1.CC(C)(C)N1CC2CC(C1)N2Cc1ccc(=O)[nH]c1.CC(C)(C)N1CC2CC(C1)N2Cc1ccc(C#N)nc1.COc1ccnc(CN2C3CC2CN(C(C)(C)C)C3)c1F.COc1cnc(CN2C3CC2CN(C(C)(C)C)C3)c(F)c1.COc1ncc(CN2C3CC2CN(C(C)(C)C)C3)s1.
What is the InChIKey of 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is BXOLQMCERMWMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24FN3O.C16H22N4.2C15H23N3O.C14H23N3OS/c1-16(2,3)19-8-11-5-12(9-19)20(11)10-15-14(17)6-13(21-4)7-18-15;1-16(2,3)19-8-11-7-12(9-19)20(11)10-13-15(17)14(21-4)5-6-18-13;1-16(2,3)19-10-14-6-15(11-19)20(14)9-12-4-5-13(7-17)18-8-12;1-15(2,3)17-9-12-6-13(10-17)18(12)8-11-4-5-14(19)16-7-11;1-15(2,3)17-9-12-7-13(10-17)18(12)8-11-4-5-16-14(19)6-11;1-14(2,3)16-7-10-5-11(8-16)17(10)9-12-6-15-13(18-4)19-12/h6-7,11-12H,5,8-10H2,1-4H3;5-6,11-12H,7-10H2,1-4H3;4-5,8,14-15H,6,9-11H2,1-3H3;4-5,7,12-13H,6,8-10H2,1-3H3,(H,16,19);4-6,12-13H,7-10H2,1-3H3,(H,16,19);6,10-11H,5,7-9H2,1-4H3.
What are the key properties of 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 1661.31 g/mol, XLogP of 11.66, 15 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-2-methoxy-1,3-thiazole;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]pyridine-2-carbonitrile;4-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;5-[(3-tert-butyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methyl]-1H-pyridin-2-one;3-tert-butyl-6-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane;3-tert-butyl-6-[(3-fluoro-5-methoxy-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 157493671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).