4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C23H25FN4O3 — CID 25132258

IUPAC4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1
InChIInChI=1S/C23H25FN4O3/c24-20-7-6-16(15-21-17-4-1-2-5-18(17)22(30)26-25-21)14-19(20)23(31)28-9-3-8-27(10-11-28)12-13-29/h1-2,4-7,14,29H,3,8-13,15H2,(H,26,30)
InChIKeyDRIHFTMAXLFLFW-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.79
Rot. Bonds5

About 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25132258) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25132258
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1
InChIInChI=1S/C23H25FN4O3/c24-20-7-6-16(15-21-17-4-1-2-5-18(17)22(30)26-25-21)14-19(20)23(31)28-9-3-8-27(10-11-28)12-13-29/h1-2,4-7,14,29H,3,8-13,15H2,(H,26,30)
InChIKeyDRIHFTMAXLFLFW-UHFFFAOYSA-N
XLogP1.79
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

Olaparib
CID 23725625
KU-0058948
CID 11291932
Azd-2461
CID 44199317
4-((4-Fluoro-3-(piperazine-1-carbonyl)phenyl)methyl)-1,2-dihydrophthalazin-1-one
CID 11726399
4-({4-Fluoro-3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133631
4-({4-Fluoro-3-[(4-propanoylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133976
4-({3-[(4-Methylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133630
4-({3-[(4-Acetyl-1,4-diazepan-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25132610
4-[[3-(Piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132612
4-[(4-Fluoro-3-{[4-(2-hydroxyethyl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25133629
4-({3-[(4-Ethylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133632
4-({4-Fluoro-3-[(4-propylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133633

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 25132258) is 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(CCO)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is DRIHFTMAXLFLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-20-7-6-16(15-21-17-4-1-2-5-18(17)22(30)26-25-21)14-19(20)23(31)28-9-3-8-27(10-11-28)12-13-29/h1-2,4-7,14,29H,3,8-13,15H2,(H,26,30).
What are the key properties of 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 424.48 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25132258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).