N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide

C16H16N4O4 — CID 110794390

IUPACN-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCN1C(=O)CCOc2ccc(CNC(=O)c3ccc(=O)[nH]n3)cc21
InChIInChI=1S/C16H16N4O4/c1-20-12-8-10(2-4-13(12)24-7-6-15(20)22)9-17-16(23)11-3-5-14(21)19-18-11/h2-5,8H,6-7,9H2,1H3,(H,17,23)(H,19,21)
InChIKeySOJOIDWLTSMHEY-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.45
Rot. Bonds3

About N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide

N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 110794390) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID110794390
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC NameN-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCN1C(=O)CCOc2ccc(CNC(=O)c3ccc(=O)[nH]n3)cc21
InChIInChI=1S/C16H16N4O4/c1-20-12-8-10(2-4-13(12)24-7-6-15(20)22)9-17-16(23)11-3-5-14(21)19-18-11/h2-5,8H,6-7,9H2,1H3,(H,17,23)(H,19,21)
InChIKeySOJOIDWLTSMHEY-UHFFFAOYSA-N
XLogP0.45
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide with MolForge

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Related Compounds

N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 110793066
6-oxo-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-1H-pyridazine-3-carboxamide
CID 110794379
1-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775263
2-(2-fluorophenyl)-N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]acetamide
CID 110783886
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-(2-methylpropyl)acetamide
CID 110770822
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-pentylacetamide
CID 110770862
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82232417
N-[(3-chloro-4-fluorophenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110794473
N-cyclohexyl-2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)acetamide
CID 110770827
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 154833370
5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648301

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide (CID 110794390) is N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide is CN1C(=O)CCOc2ccc(CNC(=O)c3ccc(=O)[nH]n3)cc21.
What is the InChIKey of N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is SOJOIDWLTSMHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-20-12-8-10(2-4-13(12)24-7-6-15(20)22)9-17-16(23)11-3-5-14(21)19-18-11/h2-5,8H,6-7,9H2,1H3,(H,17,23)(H,19,21).
What are the key properties of N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 328.33 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 110794390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).