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

C31H33N5O6S — CID 78324639

IUPAC8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
InChIInChI=1S/C31H33N5O6S/c1-31(2,3)19-9-11-22-27(15-19)42-14-13-36(29(22)38)26-8-6-7-21(23(26)18-37)24-16-25(30(39)35(4)34-24)33-28-12-10-20(17-32-28)43(5,40)41/h6-12,15-17,37H,13-14,18H2,1-5H3,(H,32,33)
InChIKeyHJKOWHLNZNGWOM-UHFFFAOYSA-N
MW603.70 g/mol
LogP3.82
Rot. Bonds6

About 8-tert-butyl-4-[2-(hydroxymethyl)-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-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 78324639) has the molecular formula C31H33N5O6S and a molecular weight of 603.70 g/mol. Its IUPAC name is 8-tert-butyl-4-[2-(hydroxymethyl)-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-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID78324639
Molecular FormulaC31H33N5O6S
Molecular Weight603.70 g/mol
Exact Mass603.22
IUPAC Name8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
InChIInChI=1S/C31H33N5O6S/c1-31(2,3)19-9-11-22-27(15-19)42-14-13-36(29(22)38)26-8-6-7-21(23(26)18-37)24-16-25(30(39)35(4)34-24)33-28-12-10-20(17-32-28)43(5,40)41/h6-12,15-17,37H,13-14,18H2,1-5H3,(H,32,33)
InChIKeyHJKOWHLNZNGWOM-UHFFFAOYSA-N
XLogP3.82
TPSA143.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one 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 8-tert-butyl-4-[2-(hydroxymethyl)-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-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 78324639) is 8-tert-butyl-4-[2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.
What is the InChIKey of 8-tert-butyl-4-[2-(hydroxymethyl)-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 HJKOWHLNZNGWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6S/c1-31(2,3)19-9-11-22-27(15-19)42-14-13-36(29(22)38)26-8-6-7-21(23(26)18-37)24-16-25(30(39)35(4)34-24)33-28-12-10-20(17-32-28)43(5,40)41/h6-12,15-17,37H,13-14,18H2,1-5H3,(H,32,33).
What are the key properties of 8-tert-butyl-4-[2-(hydroxymethyl)-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-(hydroxymethyl)-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 603.70 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-[2-(hydroxymethyl)-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 78324639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).