4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C31H37FN6O3 — CID 176578873

IUPAC4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(CN1CCC2(CCNCC2)CC1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C31H37FN6O3/c32-26-6-5-22(20-27-23-3-1-2-4-24(23)29(40)35-34-27)19-25(26)30(41)38-17-15-37(16-18-38)28(39)21-36-13-9-31(10-14-36)7-11-33-12-8-31/h1-6,19,33H,7-18,20-21H2,(H,35,40)
InChIKeyPEIACUDIRXTIJC-UHFFFAOYSA-N
MW560.67 g/mol
LogP2.40
Rot. Bonds5

About 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 176578873) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID176578873
Molecular FormulaC31H37FN6O3
Molecular Weight560.67 g/mol
Exact Mass560.29
IUPAC Name4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(CN1CCC2(CCNCC2)CC1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C31H37FN6O3/c32-26-6-5-22(20-27-23-3-1-2-4-24(23)29(40)35-34-27)19-25(26)30(41)38-17-15-37(16-18-38)28(39)21-36-13-9-31(10-14-36)7-11-33-12-8-31/h1-6,19,33H,7-18,20-21H2,(H,35,40)
InChIKeyPEIACUDIRXTIJC-UHFFFAOYSA-N
XLogP2.40
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-[2-[4-[(2S,4S)-2-methylpiperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 177118998
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
4-[[3-[4-[2-[4-[[4-(2-aminopropanoyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176578646
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
tert-butyl N-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethyl]carbamate
CID 176579855
4-[[3-[4-[2-[2-[(2R)-2-amino-2-cyclohexylacetyl]-2,8-diazaspiro[5.5]undecan-8-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 176582280
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 176578873) is 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(CN1CCC2(CCNCC2)CC1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is PEIACUDIRXTIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c32-26-6-5-22(20-27-23-3-1-2-4-24(23)29(40)35-34-27)19-25(26)30(41)38-17-15-37(16-18-38)28(39)21-36-13-9-31(10-14-36)7-11-33-12-8-31/h1-6,19,33H,7-18,20-21H2,(H,35,40).
What are the key properties of 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 560.67 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 176578873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).