4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C23H19FN6O3 — CID 56833107

IUPAC4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2OCc3cnnn3C2C1
InChIInChI=1S/C23H19FN6O3/c24-18-6-5-13(8-19-15-3-1-2-4-16(15)22(31)27-26-19)7-17(18)23(32)29-10-20-21(11-29)33-12-14-9-25-28-30(14)20/h1-7,9,20-21H,8,10-12H2,(H,27,31)
InChIKeyLKDUJHZIGUTHPI-UHFFFAOYSA-N
MW446.44 g/mol
LogP1.84
Rot. Bonds3

About 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 56833107) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID56833107
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2OCc3cnnn3C2C1
InChIInChI=1S/C23H19FN6O3/c24-18-6-5-13(8-19-15-3-1-2-4-16(15)22(31)27-26-19)7-17(18)23(32)29-10-20-21(11-29)33-12-14-9-25-28-30(14)20/h1-7,9,20-21H,8,10-12H2,(H,27,31)
InChIKeyLKDUJHZIGUTHPI-UHFFFAOYSA-N
XLogP1.84
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[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-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
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
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969
2-[(1S,2R)-2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carbonyl]cyclopropyl]acetic acid
CID 167952170
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
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 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 56833107) is 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2OCc3cnnn3C2C1.
What is the InChIKey of 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is LKDUJHZIGUTHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3/c24-18-6-5-13(8-19-15-3-1-2-4-16(15)22(31)27-26-19)7-17(18)23(32)29-10-20-21(11-29)33-12-14-9-25-28-30(14)20/h1-7,9,20-21H,8,10-12H2,(H,27,31).
What are the key properties of 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 446.44 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56833107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).