N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide

C27H33FN4O5S — CID 177148497

IUPACN-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2S(=O)(=O)CC1C2CN(Cc3ccc(F)cc3)CC21)c1cc(C2COC2)on1
InChIInChI=1S/C27H33FN4O5S/c28-18-3-1-16(2-4-18)10-31-11-22-23(12-31)24(22)15-38(34,35)32-20-5-6-21(32)8-19(7-20)29-27(33)25-9-26(37-30-25)17-13-36-14-17/h1-4,9,17,19-24H,5-8,10-15H2,(H,29,33)
InChIKeyDMIHQLLJMXCVAC-UHFFFAOYSA-N
MW544.65 g/mol
LogP2.36
Rot. Bonds8

About N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide

N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide (PubChem CID 177148497) has the molecular formula C27H33FN4O5S and a molecular weight of 544.65 g/mol. Its IUPAC name is N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
PubChem CID177148497
Molecular FormulaC27H33FN4O5S
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC NameN-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CC2CCC(C1)N2S(=O)(=O)CC1C2CN(Cc3ccc(F)cc3)CC21)c1cc(C2COC2)on1
InChIInChI=1S/C27H33FN4O5S/c28-18-3-1-16(2-4-18)10-31-11-22-23(12-31)24(22)15-38(34,35)32-20-5-6-21(32)8-19(7-20)29-27(33)25-9-26(37-30-25)17-13-36-14-17/h1-4,9,17,19-24H,5-8,10-15H2,(H,29,33)
InChIKeyDMIHQLLJMXCVAC-UHFFFAOYSA-N
XLogP2.36
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide (CID 177148497) is N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide is O=C(NC1CC2CCC(C1)N2S(=O)(=O)CC1C2CN(Cc3ccc(F)cc3)CC21)c1cc(C2COC2)on1.
What is the InChIKey of N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is DMIHQLLJMXCVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O5S/c28-18-3-1-16(2-4-18)10-31-11-22-23(12-31)24(22)15-38(34,35)32-20-5-6-21(32)8-19(7-20)29-27(33)25-9-26(37-30-25)17-13-36-14-17/h1-4,9,17,19-24H,5-8,10-15H2,(H,29,33).
What are the key properties of N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide?
N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-(oxetan-3-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 177148497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).