6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one

C28H28N6O2 — CID 20934592

IUPAC6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)c4[nH]nc5c4CCc4ccccc4-5)CC3)ccc2=O)cc1
InChIInChI=1S/C28H28N6O2/c1-19-7-10-21(11-8-19)34-25(35)14-13-24(31-34)32-15-4-16-33(18-17-32)28(36)27-23-12-9-20-5-2-3-6-22(20)26(23)29-30-27/h2-3,5-8,10-11,13-14H,4,9,12,15-18H2,1H3,(H,29,30)
InChIKeyZWCBURVKPQPWGL-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.38
Rot. Bonds3

About 6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one

6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one (PubChem CID 20934592) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
PubChem CID20934592
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-n2nc(N3CCCN(C(=O)c4[nH]nc5c4CCc4ccccc4-5)CC3)ccc2=O)cc1
InChIInChI=1S/C28H28N6O2/c1-19-7-10-21(11-8-19)34-25(35)14-13-24(31-34)32-15-4-16-33(18-17-32)28(36)27-23-12-9-20-5-2-3-6-22(20)26(23)29-30-27/h2-3,5-8,10-11,13-14H,4,9,12,15-18H2,1H3,(H,29,30)
InChIKeyZWCBURVKPQPWGL-UHFFFAOYSA-N
XLogP3.38
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(4-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081832
6-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpyridazin-3-one
CID 53081404
6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081418
2-(4-methylphenyl)-6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081466
6-[4-(2-ethoxyacetyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081415
6-(4-benzoylpiperazin-1-yl)-2-(4-fluorophenyl)pyridazin-3-one
CID 53081727
1-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-4-piperidin-1-ylpiperidine-4-carboxamide
CID 20953917
6-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 53081831
6-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081939
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylpyridazin-3-one
CID 53081376
6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 50825591

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one (CID 20934592) is 6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one is Cc1ccc(-n2nc(N3CCCN(C(=O)c4[nH]nc5c4CCc4ccccc4-5)CC3)ccc2=O)cc1.
What is the InChIKey of 6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
The InChIKey is ZWCBURVKPQPWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-19-7-10-21(11-8-19)34-25(35)14-13-24(31-34)32-15-4-16-33(18-17-32)28(36)27-23-12-9-20-5-2-3-6-22(20)26(23)29-30-27/h2-3,5-8,10-11,13-14H,4,9,12,15-18H2,1H3,(H,29,30).
What are the key properties of 6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one?
6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one has a molecular weight of 480.57 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 20934592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).