4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one

C18H19N5O3 — CID 77098456

IUPAC4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C18H19N5O3/c24-17-15-6-2-1-5-14(15)16(20-21-17)18(25)22-8-4-10-26-13(11-22)12-23-9-3-7-19-23/h1-3,5-7,9,13H,4,8,10-12H2,(H,21,24)
InChIKeyYKTWQKBGKPTKEG-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.05
Rot. Bonds3

About 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one

4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one (PubChem CID 77098456) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
PubChem CID77098456
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CCCOC(Cn2cccn2)C1
InChIInChI=1S/C18H19N5O3/c24-17-15-6-2-1-5-14(15)16(20-21-17)18(25)22-8-4-10-26-13(11-22)12-23-9-3-7-19-23/h1-3,5-7,9,13H,4,8,10-12H2,(H,21,24)
InChIKeyYKTWQKBGKPTKEG-UHFFFAOYSA-N
XLogP1.05
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97134757
4-(3-pyrazol-1-ylazetidine-1-carbonyl)-2H-phthalazin-1-one
CID 126900137
(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126442055
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440
[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 99982136
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126446370
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 72838567
2-indazol-1-yl-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 86285054
4-[3-[5-methyl-2-(oxolan-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 45240724

Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one (CID 77098456) is 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CCCOC(Cn2cccn2)C1.
What is the InChIKey of 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one?
The InChIKey is YKTWQKBGKPTKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c24-17-15-6-2-1-5-14(15)16(20-21-17)18(25)22-8-4-10-26-13(11-22)12-23-9-3-7-19-23/h1-3,5-7,9,13H,4,8,10-12H2,(H,21,24).
What are the key properties of 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one?
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one has a molecular weight of 353.38 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 77098456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).