N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide

C18H19ClN4O3 — CID 71686549

IUPACN-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide
SMILESCc1nn(CCCC(=O)NCc2ccc(Cl)cc2)c(=O)c2noc(C)c12
InChIInChI=1S/C18H19ClN4O3/c1-11-16-12(2)26-22-17(16)18(25)23(21-11)9-3-4-15(24)20-10-13-5-7-14(19)8-6-13/h5-8H,3-4,9-10H2,1-2H3,(H,20,24)
InChIKeyXGTOYOMBOHOPEC-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.75
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide

N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide (PubChem CID 71686549) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide
PubChem CID71686549
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC NameN-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide
SMILESCc1nn(CCCC(=O)NCc2ccc(Cl)cc2)c(=O)c2noc(C)c12
InChIInChI=1S/C18H19ClN4O3/c1-11-16-12(2)26-22-17(16)18(25)23(21-11)9-3-4-15(24)20-10-13-5-7-14(19)8-6-13/h5-8H,3-4,9-10H2,1-2H3,(H,20,24)
InChIKeyXGTOYOMBOHOPEC-UHFFFAOYSA-N
XLogP2.75
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide (CID 71686549) is N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide is Cc1nn(CCCC(=O)NCc2ccc(Cl)cc2)c(=O)c2noc(C)c12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide?
The InChIKey is XGTOYOMBOHOPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-11-16-12(2)26-22-17(16)18(25)23(21-11)9-3-4-15(24)20-10-13-5-7-14(19)8-6-13/h5-8H,3-4,9-10H2,1-2H3,(H,20,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide?
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide has a molecular weight of 374.83 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide is sourced from PubChem (CID 71686549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).