2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one

C20H23N3O2 — CID 97030316

IUPAC2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one
SMILESCn1nc(C(=O)N2CCCCC[C@H]2/C=C/c2ccccc2)ccc1=O
InChIInChI=1S/C20H23N3O2/c1-22-19(24)14-13-18(21-22)20(25)23-15-7-3-6-10-17(23)12-11-16-8-4-2-5-9-16/h2,4-5,8-9,11-14,17H,3,6-7,10,15H2,1H3/b12-11+/t17-/m0/s1
InChIKeyAEUFZCJAZXNRIF-FLVLSHQESA-N
MW337.42 g/mol
LogP2.88
Rot. Bonds3

About 2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one

2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one (PubChem CID 97030316) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one
PubChem CID97030316
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one
SMILESCn1nc(C(=O)N2CCCCC[C@H]2/C=C/c2ccccc2)ccc1=O
InChIInChI=1S/C20H23N3O2/c1-22-19(24)14-13-18(21-22)20(25)23-15-7-3-6-10-17(23)12-11-16-8-4-2-5-9-16/h2,4-5,8-9,11-14,17H,3,6-7,10,15H2,1H3/b12-11+/t17-/m0/s1
InChIKeyAEUFZCJAZXNRIF-FLVLSHQESA-N
XLogP2.88
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one?
The IUPAC name of 2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one (CID 97030316) is 2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one is Cn1nc(C(=O)N2CCCCC[C@H]2/C=C/c2ccccc2)ccc1=O.
What is the InChIKey of 2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one?
The InChIKey is AEUFZCJAZXNRIF-FLVLSHQESA-N. The full InChI is InChI=1S/C20H23N3O2/c1-22-19(24)14-13-18(21-22)20(25)23-15-7-3-6-10-17(23)12-11-16-8-4-2-5-9-16/h2,4-5,8-9,11-14,17H,3,6-7,10,15H2,1H3/b12-11+/t17-/m0/s1.
What are the key properties of 2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one?
2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one has a molecular weight of 337.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one is sourced from PubChem (CID 97030316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).