8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C31H33N5O5S — CID 144695685

IUPAC8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1c(-c2cc(Nc3ccc(S(C)(=O)=O)cn3)c(=O)n(C)n2)cccc1N1CCOc2cc(C(C)(C)C)ccc2C1=O
InChIInChI=1S/C31H33N5O5S/c1-19-22(24-17-25(30(38)35(5)34-24)33-28-13-11-21(18-32-28)42(6,39)40)8-7-9-26(19)36-14-15-41-27-16-20(31(2,3)4)10-12-23(27)29(36)37/h7-13,16-18H,14-15H2,1-6H3,(H,32,33)
InChIKeyPNXQCFKUWBCNHD-UHFFFAOYSA-N
MW587.70 g/mol
LogP4.63
Rot. Bonds5

About 8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 144695685) has the molecular formula C31H33N5O5S and a molecular weight of 587.70 g/mol. Its IUPAC name is 8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID144695685
Molecular FormulaC31H33N5O5S
Molecular Weight587.70 g/mol
Exact Mass587.22
IUPAC Name8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1c(-c2cc(Nc3ccc(S(C)(=O)=O)cn3)c(=O)n(C)n2)cccc1N1CCOc2cc(C(C)(C)C)ccc2C1=O
InChIInChI=1S/C31H33N5O5S/c1-19-22(24-17-25(30(38)35(5)34-24)33-28-13-11-21(18-32-28)42(6,39)40)8-7-9-26(19)36-14-15-41-27-16-20(31(2,3)4)10-12-23(27)29(36)37/h7-13,16-18H,14-15H2,1-6H3,(H,32,33)
InChIKeyPNXQCFKUWBCNHD-UHFFFAOYSA-N
XLogP4.63
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 144695685) is 8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1c(-c2cc(Nc3ccc(S(C)(=O)=O)cn3)c(=O)n(C)n2)cccc1N1CCOc2cc(C(C)(C)C)ccc2C1=O.
What is the InChIKey of 8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is PNXQCFKUWBCNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5S/c1-19-22(24-17-25(30(38)35(5)34-24)33-28-13-11-21(18-32-28)42(6,39)40)8-7-9-26(19)36-14-15-41-27-16-20(31(2,3)4)10-12-23(27)29(36)37/h7-13,16-18H,14-15H2,1-6H3,(H,32,33).
What are the key properties of 8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 587.70 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-[2-methyl-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 144695685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).