2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane

C39H48N6O6 — CID 144695715

IUPAC2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane
SMILESCC.CC.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H36N6O6.2C2H6/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;2*1-2/h5-11,18-21H,12-17H2,1-4H3,(H,36,37);2*1-2H3
InChIKeyKXCWEFVULLSLIU-UHFFFAOYSA-N
MW696.85 g/mol
LogP6.26
Rot. Bonds6

About 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane

2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane (PubChem CID 144695715) has the molecular formula C39H48N6O6 and a molecular weight of 696.85 g/mol. Its IUPAC name is 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane.

Molecular Properties

Compound Name2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane
PubChem CID144695715
Molecular FormulaC39H48N6O6
Molecular Weight696.85 g/mol
Exact Mass696.36
IUPAC Name2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane
SMILESCC.CC.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H36N6O6.2C2H6/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;2*1-2/h5-11,18-21H,12-17H2,1-4H3,(H,36,37);2*1-2H3
InChIKeyKXCWEFVULLSLIU-UHFFFAOYSA-N
XLogP6.26
TPSA135.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

8-Tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 59548549
8-Tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 137656158
4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[1-(2-methoxyethyl)piperidin-4-yl]oxybenzamide
CID 44434219
8-(2-hydroxy-1,1-dimethyl-ethyl)-4-{2-hydroxymethyl-3-[5-(5-methanesulfonyl-pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yl]-phenyl}-3,4-dihydro-2H-benzo[f][1,4]oxazepin-5-one
CID 78324337
8-tert-butyl-4-(2-hydroxymethyl-3-{1-methyl-5-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridazin-3-yl}-phenyl)-3,4-dihydro-2H-benzo[f][1,4]oxazepin-5-one
CID 78324638
8-tert-butyl-4-[2-hydroxymethyl-3-[5-(5-methanesulfonyl-pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yl]-phenyl]-3,4-dihydro-2H-benzo[f][1,4]oxazepin-5-one
CID 78324639
4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide
CID 67995847
Tert-butyl 2-[[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenoxy]methyl]piperidine-1-carboxylate
CID 44434208
4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxybenzamide
CID 44434226
6-Tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[2-(methylamino)ethoxy]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
CID 46909194
6-tert-Butyl-2-(3-{5-[5-(2-dimethylamino-1,1-dimethyl-ethoxy)-pyridin-2-ylamino]-1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yl}-2-hydroxymethyl-phenyl)-8-fluoro-2H-phthalazin-1-one
CID 56656506
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(5-(5-(1-(dimethylamino)-2-methylpropan-2-yloxy)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)-benzyl acetate
CID 66742542

Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane?
The IUPAC name of 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane (CID 144695715) is 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane.
What is the SMILES notation for 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane?
The canonical SMILES for 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane is CC.CC.Cn1nc(-c2cccc(N3CCOc4cc(C(C)(C)C)ccc4C3=O)c2C=O)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane?
The InChIKey is KXCWEFVULLSLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O6.2C2H6/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;2*1-2/h5-11,18-21H,12-17H2,1-4H3,(H,36,37);2*1-2H3.
What are the key properties of 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane?
2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane has a molecular weight of 696.85 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-tert-butyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde;ethane is sourced from PubChem (CID 144695715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).