N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide

C21H25FN4O2 — CID 25006089

IUPACN-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)C1CCCNC1
InChIInChI=1S/C21H25FN4O2/c22-17-8-7-13(11-19(17)24-20(27)14-4-3-9-23-12-14)10-18-15-5-1-2-6-16(15)21(28)26-25-18/h7-8,11,14,23H,1-6,9-10,12H2,(H,24,27)(H,26,28)
InChIKeyHMBKEOFNHNZWDJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.32
Rot. Bonds4

About N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide

N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide (PubChem CID 25006089) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide
PubChem CID25006089
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC NameN-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)C1CCCNC1
InChIInChI=1S/C21H25FN4O2/c22-17-8-7-13(11-19(17)24-20(27)14-4-3-9-23-12-14)10-18-15-5-1-2-6-16(15)21(28)26-25-18/h7-8,11,14,23H,1-6,9-10,12H2,(H,24,27)(H,26,28)
InChIKeyHMBKEOFNHNZWDJ-UHFFFAOYSA-N
XLogP2.32
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(5-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 81124041
(3S)-N-(2,3,5-trifluorophenyl)piperidine-3-carboxamide
CID 81139845
N-(2-fluoro-5-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119264146
N-(5-chloro-2-fluorophenyl)pyrrolidine-3-carboxamide
CID 63007340
4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25007230
4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylic acid
CID 90851854
N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]piperidine-3-carboxamide;hydrochloride
CID 119289646
2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide
CID 25119425
N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)piperidine-3-carboxamide
CID 43709579
N-(2-fluoro-4-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119263786
methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
CID 63007212
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide (CID 25006089) is N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide is O=C(Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)C1CCCNC1.
What is the InChIKey of N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is HMBKEOFNHNZWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c22-17-8-7-13(11-19(17)24-20(27)14-4-3-9-23-12-14)10-18-15-5-1-2-6-16(15)21(28)26-25-18/h7-8,11,14,23H,1-6,9-10,12H2,(H,24,27)(H,26,28).
What are the key properties of N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide?
N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 25006089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).