6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one

C23H26N4O3S — CID 118757629

IUPAC6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
SMILESCN1N=C(C(=O)N2CCOc3ccc(CN4CCc5sccc5C4)cc3C2)CCC1=O
InChIInChI=1S/C23H26N4O3S/c1-25-22(28)5-3-19(24-25)23(29)27-9-10-30-20-4-2-16(12-18(20)15-27)13-26-8-6-21-17(14-26)7-11-31-21/h2,4,7,11-12H,3,5-6,8-10,13-15H2,1H3
InChIKeyPGUCHGUKWGZGLO-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.64
Rot. Bonds3

About 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one

6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one (PubChem CID 118757629) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
PubChem CID118757629
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
SMILESCN1N=C(C(=O)N2CCOc3ccc(CN4CCc5sccc5C4)cc3C2)CCC1=O
InChIInChI=1S/C23H26N4O3S/c1-25-22(28)5-3-19(24-25)23(29)27-9-10-30-20-4-2-16(12-18(20)15-27)13-26-8-6-21-17(14-26)7-11-31-21/h2,4,7,11-12H,3,5-6,8-10,13-15H2,1H3
InChIKeyPGUCHGUKWGZGLO-UHFFFAOYSA-N
XLogP2.64
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one (CID 118757629) is 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one is CN1N=C(C(=O)N2CCOc3ccc(CN4CCc5sccc5C4)cc3C2)CCC1=O.
What is the InChIKey of 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
The InChIKey is PGUCHGUKWGZGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-25-22(28)5-3-19(24-25)23(29)27-9-10-30-20-4-2-16(12-18(20)15-27)13-26-8-6-21-17(14-26)7-11-31-21/h2,4,7,11-12H,3,5-6,8-10,13-15H2,1H3.
What are the key properties of 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?
6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one has a molecular weight of 438.55 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 118757629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).