4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C23H22F2N6O2 — CID 123269411

IUPAC4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILES[H]/N=C1\CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CCN1/C(=N/[H])C(C)F
InChIInChI=1S/C23H22F2N6O2/c1-13(24)21(27)31-9-8-30(12-20(31)26)23(33)17-10-14(6-7-18(17)25)11-19-15-4-2-3-5-16(15)22(32)29-28-19/h2-7,10,13,26-27H,8-9,11-12H2,1H3,(H,29,32)/b26-20+,27-21+
InChIKeyOOBQFGNQNHPHBB-CRYYDKFDSA-N
MW452.47 g/mol
LogP2.72
Rot. Bonds4

About 4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 123269411) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID123269411
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILES[H]/N=C1\CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CCN1/C(=N/[H])C(C)F
InChIInChI=1S/C23H22F2N6O2/c1-13(24)21(27)31-9-8-30(12-20(31)26)23(33)17-10-14(6-7-18(17)25)11-19-15-4-2-3-5-16(15)22(32)29-28-19/h2-7,10,13,26-27H,8-9,11-12H2,1H3,(H,29,32)/b26-20+,27-21+
InChIKeyOOBQFGNQNHPHBB-CRYYDKFDSA-N
XLogP2.72
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
CID 176580894
CID 176580894
4-[[4-fluoro-3-(3-methoxy-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 129262094
4-[[4-fluoro-3-[3-(2-hydroxypropan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 129261549
4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 123424344
4-[[4-fluoro-3-[4-(2-methoxyphenyl)-3-oxopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 57405915
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56833254
4-[[4-fluoro-3-[4-(3-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438659

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 123269411) is 4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is [H]/N=C1\CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CCN1/C(=N/[H])C(C)F.
What is the InChIKey of 4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is OOBQFGNQNHPHBB-CRYYDKFDSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-13(24)21(27)31-9-8-30(12-20(31)26)23(33)17-10-14(6-7-18(17)25)11-19-15-4-2-3-5-16(15)22(32)29-28-19/h2-7,10,13,26-27H,8-9,11-12H2,1H3,(H,29,32)/b26-20+,27-21+.
What are the key properties of 4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 452.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-(2-fluoropropanimidoyl)-3-iminopiperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 123269411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).