4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

C26H30FN7O2 — CID 138374929

IUPAC4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(F)c(C(=O)N3CCN(c4cc5nc[nH]c5cn4)CC3)c2)C2CCCCC12
InChIInChI=1S/C26H30FN7O2/c27-20-6-5-16(12-21-17-3-1-2-4-18(17)25(35)32-31-21)11-19(20)26(36)34-9-7-33(8-10-34)24-13-22-23(14-28-24)30-15-29-22/h5-6,11,13-15,17-18,21,31H,1-4,7-10,12H2,(H,29,30)(H,32,35)
InChIKeyYNNVUOOLOKIWMR-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.41
Rot. Bonds4

About 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (PubChem CID 138374929) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
PubChem CID138374929
Molecular FormulaC26H30FN7O2
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Name4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
SMILESO=C1NNC(Cc2ccc(F)c(C(=O)N3CCN(c4cc5nc[nH]c5cn4)CC3)c2)C2CCCCC12
InChIInChI=1S/C26H30FN7O2/c27-20-6-5-16(12-21-17-3-1-2-4-18(17)25(35)32-31-21)11-19(20)26(36)34-9-7-33(8-10-34)24-13-22-23(14-28-24)30-15-29-22/h5-6,11,13-15,17-18,21,31H,1-4,7-10,12H2,(H,29,30)(H,32,35)
InChIKeyYNNVUOOLOKIWMR-UHFFFAOYSA-N
XLogP2.41
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one (CID 138374929) is 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is O=C1NNC(Cc2ccc(F)c(C(=O)N3CCN(c4cc5nc[nH]c5cn4)CC3)c2)C2CCCCC12.
What is the InChIKey of 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
The InChIKey is YNNVUOOLOKIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c27-20-6-5-16(12-21-17-3-1-2-4-18(17)25(35)32-31-21)11-19(20)26(36)34-9-7-33(8-10-34)24-13-22-23(14-28-24)30-15-29-22/h5-6,11,13-15,17-18,21,31H,1-4,7-10,12H2,(H,29,30)(H,32,35).
What are the key properties of 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one has a molecular weight of 491.57 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-(3H-imidazo[4,5-c]pyridin-6-yl)piperazine-1-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one is sourced from PubChem (CID 138374929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).