2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde

C26H25FN6OS — CID 88540974

IUPAC2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde
SMILESCc1ccc(-n2nccn2)c(C=O)c1N1CC[C@@H]2CN(c3nc(C)c(-c4cccc(F)c4)s3)[C@@H]2C1
InChIInChI=1S/C26H25FN6OS/c1-16-6-7-22(33-28-9-10-29-33)21(15-34)24(16)31-11-8-19-13-32(23(19)14-31)26-30-17(2)25(35-26)18-4-3-5-20(27)12-18/h3-7,9-10,12,15,19,23H,8,11,13-14H2,1-2H3/t19-,23-/m1/s1
InChIKeyMMMZDTJILGQIAC-AUSIDOKSSA-N
MW488.59 g/mol
LogP4.67
Rot. Bonds5

About 2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde

2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde (PubChem CID 88540974) has the molecular formula C26H25FN6OS and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde
PubChem CID88540974
Molecular FormulaC26H25FN6OS
Molecular Weight488.59 g/mol
Exact Mass488.18
IUPAC Name2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde
SMILESCc1ccc(-n2nccn2)c(C=O)c1N1CC[C@@H]2CN(c3nc(C)c(-c4cccc(F)c4)s3)[C@@H]2C1
InChIInChI=1S/C26H25FN6OS/c1-16-6-7-22(33-28-9-10-29-33)21(15-34)24(16)31-11-8-19-13-32(23(19)14-31)26-30-17(2)25(35-26)18-4-3-5-20(27)12-18/h3-7,9-10,12,15,19,23H,8,11,13-14H2,1-2H3/t19-,23-/m1/s1
InChIKeyMMMZDTJILGQIAC-AUSIDOKSSA-N
XLogP4.67
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde?
The IUPAC name of 2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde (CID 88540974) is 2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde.
What is the SMILES notation for 2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde?
The canonical SMILES for 2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde is Cc1ccc(-n2nccn2)c(C=O)c1N1CC[C@@H]2CN(c3nc(C)c(-c4cccc(F)c4)s3)[C@@H]2C1.
What is the InChIKey of 2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde?
The InChIKey is MMMZDTJILGQIAC-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H25FN6OS/c1-16-6-7-22(33-28-9-10-29-33)21(15-34)24(16)31-11-8-19-13-32(23(19)14-31)26-30-17(2)25(35-26)18-4-3-5-20(27)12-18/h3-7,9-10,12,15,19,23H,8,11,13-14H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of 2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde?
2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde has a molecular weight of 488.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-8-[5-(3-fluorophenyl)-4-methyl-1,3-thiazol-2-yl]-3,8-diazabicyclo[4.2.0]octan-3-yl]-3-methyl-6-(triazol-2-yl)benzaldehyde is sourced from PubChem (CID 88540974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).