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

C31H33N5O7S — CID 78324337

IUPAC4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1nc(-c2cccc(N3CCOc4cc(C(C)(C)CO)ccc4C3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
InChIInChI=1S/C31H33N5O7S/c1-31(2,18-38)19-8-10-22-27(14-19)43-13-12-36(29(22)39)26-7-5-6-21(23(26)17-37)24-15-25(30(40)35(3)34-24)33-28-11-9-20(16-32-28)44(4,41)42/h5-11,14-16,37-38H,12-13,17-18H2,1-4H3,(H,32,33)
InChIKeyRLHKUNFHGBDMOT-UHFFFAOYSA-N
MW619.70 g/mol
LogP2.79
Rot. Bonds8

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

4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 78324337) has the molecular formula C31H33N5O7S and a molecular weight of 619.70 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID78324337
Molecular FormulaC31H33N5O7S
Molecular Weight619.70 g/mol
Exact Mass619.21
IUPAC Name4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCn1nc(-c2cccc(N3CCOc4cc(C(C)(C)CO)ccc4C3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O
InChIInChI=1S/C31H33N5O7S/c1-31(2,18-38)19-8-10-22-27(14-19)43-13-12-36(29(22)39)26-7-5-6-21(23(26)17-37)24-15-25(30(40)35(3)34-24)33-28-11-9-20(16-32-28)44(4,41)42/h5-11,14-16,37-38H,12-13,17-18H2,1-4H3,(H,32,33)
InChIKeyRLHKUNFHGBDMOT-UHFFFAOYSA-N
XLogP2.79
TPSA163.95 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-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 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 78324337) is 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one is Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)CO)ccc4C3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O.
What is the InChIKey of 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is RLHKUNFHGBDMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7S/c1-31(2,18-38)19-8-10-22-27(14-19)43-13-12-36(29(22)39)26-7-5-6-21(23(26)17-37)24-15-25(30(40)35(3)34-24)33-28-11-9-20(16-32-28)44(4,41)42/h5-11,14-16,37-38H,12-13,17-18H2,1-4H3,(H,32,33).
What are the key properties of 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 619.70 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-methylsulfonyl-2-pyridinyl)amino]-6-oxopyridazin-3-yl]phenyl]-8-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 78324337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).