[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid

C21H19FN4O4 — CID 175389353

IUPAC[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIInChI=1S/C21H19FN4O4/c22-17-6-5-12(8-18-14-3-1-2-4-15(14)19(27)25-24-18)7-16(17)20(28)26-10-13(11-26)9-23-21(29)30/h1-7,13,23H,8-11H2,(H,25,27)(H,29,30)
InChIKeyLGXAEICRBRGSBL-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.99
Rot. Bonds5

About [1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid

[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid (PubChem CID 175389353) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is [1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
PubChem CID175389353
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIInChI=1S/C21H19FN4O4/c22-17-6-5-12(8-18-14-3-1-2-4-15(14)19(27)25-24-18)7-16(17)20(28)26-10-13(11-26)9-23-21(29)30/h1-7,13,23H,8-11H2,(H,25,27)(H,29,30)
InChIKeyLGXAEICRBRGSBL-UHFFFAOYSA-N
XLogP1.99
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopropyl N-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamate
CID 162470823
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969
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-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
7-fluoro-4-[[4-fluoro-3-[3-[(propan-2-ylamino)methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;hydrochloride
CID 142736924
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
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-[[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-[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
[1-(9H-fluoren-9-ylmethyl)cyclopropyl]-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methyl]carbamic acid
CID 166790694

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid (CID 175389353) is [1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid is O=C(O)NCC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1.
What is the InChIKey of [1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid?
The InChIKey is LGXAEICRBRGSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c22-17-6-5-12(8-18-14-3-1-2-4-15(14)19(27)25-24-18)7-16(17)20(28)26-10-13(11-26)9-23-21(29)30/h1-7,13,23H,8-11H2,(H,25,27)(H,29,30).
What are the key properties of [1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid?
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid has a molecular weight of 410.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 175389353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).