7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride

C23H25ClF2N4O2 — CID 142736924

IUPAC7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride
SMILESCC(C)NCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4cc(F)ccc34)ccc2F)C1.Cl
InChIInChI=1S/C23H24F2N4O2.ClH/c1-13(2)26-10-15-11-29(12-15)23(31)19-7-14(3-6-20(19)25)8-21-17-5-4-16(24)9-18(17)22(30)28-27-21;/h3-7,9,13,15,26H,8,10-12H2,1-2H3,(H,28,30);1H
InChIKeyKCEFQYQYWSVSCL-UHFFFAOYSA-N
MW462.93 g/mol
LogP3.28
Rot. Bonds6

About 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride

7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride (PubChem CID 142736924) has the molecular formula C23H25ClF2N4O2 and a molecular weight of 462.93 g/mol. Its IUPAC name is 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride
PubChem CID142736924
Molecular FormulaC23H25ClF2N4O2
Molecular Weight462.93 g/mol
Exact Mass462.16
IUPAC Name7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride
SMILESCC(C)NCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4cc(F)ccc34)ccc2F)C1.Cl
InChIInChI=1S/C23H24F2N4O2.ClH/c1-13(2)26-10-15-11-29(12-15)23(31)19-7-14(3-6-20(19)25)8-21-17-5-4-16(24)9-18(17)22(30)28-27-21;/h3-7,9,13,15,26H,8,10-12H2,1-2H3,(H,28,30);1H
InChIKeyKCEFQYQYWSVSCL-UHFFFAOYSA-N
XLogP3.28
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride with MolForge

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Related Compounds

[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969
cyclopropyl N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate
CID 162470823
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
4-[[3-[3-(difluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
CID 129262011
4-[[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56832818
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide
CID 169219747
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
4-[[4-fluoro-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 56649695
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride?
The IUPAC name of 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride (CID 142736924) is 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride.
What is the SMILES notation for 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride?
The canonical SMILES for 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride is CC(C)NCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4cc(F)ccc34)ccc2F)C1.Cl.
What is the InChIKey of 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride?
The InChIKey is KCEFQYQYWSVSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2.ClH/c1-13(2)26-10-15-11-29(12-15)23(31)19-7-14(3-6-20(19)25)8-21-17-5-4-16(24)9-18(17)22(30)28-27-21;/h3-7,9,13,15,26H,8,10-12H2,1-2H3,(H,28,30);1H.
What are the key properties of 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride?
7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride has a molecular weight of 462.93 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride is sourced from PubChem (CID 142736924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).