(1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one

C24H26FN3O4 — CID 69309745

IUPAC(1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O
InChIInChI=1S/C24H26FN3O4/c1-24(2)31-20-15-11-19(21(20)32-24)28(23(15)30)18-10-12(7-8-16(18)25)9-17-13-5-3-4-6-14(13)22(29)27-26-17/h7-8,10,15,19-21H,3-6,9,11H2,1-2H3,(H,27,29)/t15-,19+,20+,21-/m0/s1
InChIKeyVLFTZHJGWPHSFW-NOOVBMIQSA-N
MW439.49 g/mol
LogP2.63
Rot. Bonds3

About (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one

(1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (PubChem CID 69309745) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
PubChem CID69309745
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name(1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O
InChIInChI=1S/C24H26FN3O4/c1-24(2)31-20-15-11-19(21(20)32-24)28(23(15)30)18-10-12(7-8-16(18)25)9-17-13-5-3-4-6-14(13)22(29)27-26-17/h7-8,10,15,19-21H,3-6,9,11H2,1-2H3,(H,27,29)/t15-,19+,20+,21-/m0/s1
InChIKeyVLFTZHJGWPHSFW-NOOVBMIQSA-N
XLogP2.63
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-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

3-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 25006847
(3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione
CID 69317778
4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25007230
8-[[4-fluoro-3-(4-hydroxy-2-oxo-5-propan-2-yl-1H-imidazol-3-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 90898659
4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25005363
4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylic acid
CID 90851854
4-[[4-fluoro-3-[4-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69319466
2-tert-butyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]-1,4-diazepane-1-carboxylic acid
CID 69308606
N,N-diethyl-4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide
CID 69320962
4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25151492
5-benzyl-3-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]phenyl]imidazolidine-2,4-dione
CID 69323477
3-fluoro-4-methyl-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzamide
CID 69043490

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The IUPAC name of (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (CID 69309745) is (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one.
What is the SMILES notation for (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The canonical SMILES for (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O.
What is the InChIKey of (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
The InChIKey is VLFTZHJGWPHSFW-NOOVBMIQSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-24(2)31-20-15-11-19(21(20)32-24)28(23(15)30)18-10-12(7-8-16(18)25)9-17-13-5-3-4-6-14(13)22(29)27-26-17/h7-8,10,15,19-21H,3-6,9,11H2,1-2H3,(H,27,29)/t15-,19+,20+,21-/m0/s1.
What are the key properties of (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one?
(1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one has a molecular weight of 439.49 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one is sourced from PubChem (CID 69309745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).