4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one

C23H25FN4O2 — CID 87029858

IUPAC4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H25FN4O2/c1-16(2)28-22(29)20-7-4-3-6-19(20)21(25-28)23(30)27-13-5-12-26(14-15-27)18-10-8-17(24)9-11-18/h3-4,6-11,16H,5,12-15H2,1-2H3
InChIKeyQOMRFAIAHVVAQC-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.47
Rot. Bonds3

About 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one

4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one (PubChem CID 87029858) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one
PubChem CID87029858
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCC(C)n1nc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C23H25FN4O2/c1-16(2)28-22(29)20-7-4-3-6-19(20)21(25-28)23(30)27-13-5-12-26(14-15-27)18-10-8-17(24)9-11-18/h3-4,6-11,16H,5,12-15H2,1-2H3
InChIKeyQOMRFAIAHVVAQC-UHFFFAOYSA-N
XLogP3.47
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78848532
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
1-morpholin-4-yl-2-[4-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 55447504
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307
2-propan-2-yl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 138999284
4-(4-benzhydrylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 51545065
4-[4-(4-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 139008351
4-(4-morpholin-4-ylsulfonylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 55563618
4-(4-methoxypiperidine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 56810545
4-(3,5-dimethylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 119564265
[4-[4-(4-fluorophenyl)piperazin-1-yl]phthalazin-1-yl]-(4-phenylpiperazin-1-yl)methanone
CID 42691070

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one (CID 87029858) is 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one is CC(C)n1nc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The InChIKey is QOMRFAIAHVVAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16(2)28-22(29)20-7-4-3-6-19(20)21(25-28)23(30)27-13-5-12-26(14-15-27)18-10-8-17(24)9-11-18/h3-4,6-11,16H,5,12-15H2,1-2H3.
What are the key properties of 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one has a molecular weight of 408.48 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 87029858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).