2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide

C28H22FN5O3 — CID 87056172

IUPAC2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
SMILESCc1nc2ccc(N(C)C(=O)Cn3ncc4c(c3=O)c3ccccc3n4Cc3ccc(F)cc3)cc2o1
InChIInChI=1S/C28H22FN5O3/c1-17-31-22-12-11-20(13-25(22)37-17)32(2)26(35)16-34-28(36)27-21-5-3-4-6-23(21)33(24(27)14-30-34)15-18-7-9-19(29)10-8-18/h3-14H,15-16H2,1-2H3
InChIKeyOOQYUTNEMBTXFH-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.65
Rot. Bonds5

About 2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide

2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide (PubChem CID 87056172) has the molecular formula C28H22FN5O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
PubChem CID87056172
Molecular FormulaC28H22FN5O3
Molecular Weight495.51 g/mol
Exact Mass495.17
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
SMILESCc1nc2ccc(N(C)C(=O)Cn3ncc4c(c3=O)c3ccccc3n4Cc3ccc(F)cc3)cc2o1
InChIInChI=1S/C28H22FN5O3/c1-17-31-22-12-11-20(13-25(22)37-17)32(2)26(35)16-34-28(36)27-21-5-3-4-6-23(21)33(24(27)14-30-34)15-18-7-9-19(29)10-8-18/h3-14H,15-16H2,1-2H3
InChIKeyOOQYUTNEMBTXFH-UHFFFAOYSA-N
XLogP4.65
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide (CID 87056172) is 2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide is Cc1nc2ccc(N(C)C(=O)Cn3ncc4c(c3=O)c3ccccc3n4Cc3ccc(F)cc3)cc2o1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
The InChIKey is OOQYUTNEMBTXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3/c1-17-31-22-12-11-20(13-25(22)37-17)32(2)26(35)16-34-28(36)27-21-5-3-4-6-23(21)33(24(27)14-30-34)15-18-7-9-19(29)10-8-18/h3-14H,15-16H2,1-2H3.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide?
2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide has a molecular weight of 495.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-1-oxopyridazino[4,5-b]indol-2-yl]-N-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide is sourced from PubChem (CID 87056172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).