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

C35H38N6O6 — CID 78324638

IUPAC8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-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(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H38N6O6/c1-35(2,3)23-9-10-25-30(18-23)47-17-14-41(33(25)44)29-7-5-6-24(26(29)21-42)27-19-28(34(45)39(4)38-27)37-31-11-8-22(20-36-31)32(43)40-12-15-46-16-13-40/h5-11,18-20,42H,12-17,21H2,1-4H3,(H,36,37)
InChIKeyGHVZIIPNZRLGFB-UHFFFAOYSA-N
MW638.73 g/mol
LogP3.89
Rot. Bonds6

About 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 78324638) has the molecular formula C35H38N6O6 and a molecular weight of 638.73 g/mol. Its IUPAC name is 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID78324638
Molecular FormulaC35H38N6O6
Molecular Weight638.73 g/mol
Exact Mass638.29
IUPAC Name8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-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(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H38N6O6/c1-35(2,3)23-9-10-25-30(18-23)47-17-14-41(33(25)44)29-7-5-6-24(26(29)21-42)27-19-28(34(45)39(4)38-27)37-31-11-8-22(20-36-31)32(43)40-12-15-46-16-13-40/h5-11,18-20,42H,12-17,21H2,1-4H3,(H,36,37)
InChIKeyGHVZIIPNZRLGFB-UHFFFAOYSA-N
XLogP3.89
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.73
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 78324638) is 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is GHVZIIPNZRLGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O6/c1-35(2,3)23-9-10-25-30(18-23)47-17-14-41(33(25)44)29-7-5-6-24(26(29)21-42)27-19-28(34(45)39(4)38-27)37-31-11-8-22(20-36-31)32(43)40-12-15-46-16-13-40/h5-11,18-20,42H,12-17,21H2,1-4H3,(H,36,37).
What are the key properties of 8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 638.73 g/mol, XLogP of 3.89, 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-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 78324638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).