2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal

C32H31N5O6S — CID 144695717

IUPAC2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal
SMILESC=Cc1c(-c2cc(Nc3ccc(S(C)(=O)=O)cn3)c(=O)n(C)n2)cccc1N1CCOc2cc(C(C)(C)C=O)ccc2C1=O
InChIInChI=1S/C32H31N5O6S/c1-6-22-23(25-17-26(31(40)36(4)35-25)34-29-13-11-21(18-33-29)44(5,41)42)8-7-9-27(22)37-14-15-43-28-16-20(32(2,3)19-38)10-12-24(28)30(37)39/h6-13,16-19H,1,14-15H2,2-5H3,(H,33,34)
InChIKeyONANKJWJHDQDQC-UHFFFAOYSA-N
MW613.70 g/mol
LogP4.15
Rot. Bonds8

About 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal

2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal (PubChem CID 144695717) has the molecular formula C32H31N5O6S and a molecular weight of 613.70 g/mol. Its IUPAC name is 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal
PubChem CID144695717
Molecular FormulaC32H31N5O6S
Molecular Weight613.70 g/mol
Exact Mass613.20
IUPAC Name2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal
SMILESC=Cc1c(-c2cc(Nc3ccc(S(C)(=O)=O)cn3)c(=O)n(C)n2)cccc1N1CCOc2cc(C(C)(C)C=O)ccc2C1=O
InChIInChI=1S/C32H31N5O6S/c1-6-22-23(25-17-26(31(40)36(4)35-25)34-29-13-11-21(18-33-29)44(5,41)42)8-7-9-27(22)37-14-15-43-28-16-20(32(2,3)19-38)10-12-24(28)30(37)39/h6-13,16-19H,1,14-15H2,2-5H3,(H,33,34)
InChIKeyONANKJWJHDQDQC-UHFFFAOYSA-N
XLogP4.15
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.70
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal?
The IUPAC name of 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal (CID 144695717) is 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal.
What is the SMILES notation for 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal?
The canonical SMILES for 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal is C=Cc1c(-c2cc(Nc3ccc(S(C)(=O)=O)cn3)c(=O)n(C)n2)cccc1N1CCOc2cc(C(C)(C)C=O)ccc2C1=O.
What is the InChIKey of 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal?
The InChIKey is ONANKJWJHDQDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O6S/c1-6-22-23(25-17-26(31(40)36(4)35-25)34-29-13-11-21(18-33-29)44(5,41)42)8-7-9-27(22)37-14-15-43-28-16-20(32(2,3)19-38)10-12-24(28)30(37)39/h6-13,16-19H,1,14-15H2,2-5H3,(H,33,34).
What are the key properties of 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal?
2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal has a molecular weight of 613.70 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethenyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl]-2-methylpropanal is sourced from PubChem (CID 144695717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).