N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride

C20H21Cl2FN4O2 — CID 142651577

IUPACN-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride
SMILESCl.O=C(CCCCNCF)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1Cl
InChIInChI=1S/C20H20ClFN4O2.ClH/c21-16-9-8-13(11-17(16)24-18(27)7-3-4-10-23-12-22)19-14-5-1-2-6-15(14)20(28)26-25-19;/h1-2,5-6,8-9,11,23H,3-4,7,10,12H2,(H,24,27)(H,26,28);1H
InChIKeyUTEPEVPKQPXPLA-UHFFFAOYSA-N
MW439.32 g/mol
LogP4.29
Rot. Bonds8

About N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride

N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride (PubChem CID 142651577) has the molecular formula C20H21Cl2FN4O2 and a molecular weight of 439.32 g/mol. Its IUPAC name is N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride
PubChem CID142651577
Molecular FormulaC20H21Cl2FN4O2
Molecular Weight439.32 g/mol
Exact Mass438.10
IUPAC NameN-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride
SMILESCl.O=C(CCCCNCF)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1Cl
InChIInChI=1S/C20H20ClFN4O2.ClH/c21-16-9-8-13(11-17(16)24-18(27)7-3-4-10-23-12-22)19-14-5-1-2-6-15(14)20(28)26-25-19;/h1-2,5-6,8-9,11,23H,3-4,7,10,12H2,(H,24,27)(H,26,28);1H
InChIKeyUTEPEVPKQPXPLA-UHFFFAOYSA-N
XLogP4.29
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(2-methylprop-2-enylamino)pentanamide
CID 23449488
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclopentylamino)pentanamide;hydrochloride
CID 23449737
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(cyclohexylamino)pentanamide
CID 23449476
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-morpholin-4-ylpentanamide;hydrochloride
CID 23449463
N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-pyrrolidin-1-ylpentanamide
CID 23449484
5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449725
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
5-(furan-2-ylmethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide
CID 23449499
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride?
The IUPAC name of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride (CID 142651577) is N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride.
What is the SMILES notation for N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride?
The canonical SMILES for N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride is Cl.O=C(CCCCNCF)Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride?
The InChIKey is UTEPEVPKQPXPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2.ClH/c21-16-9-8-13(11-17(16)24-18(27)7-3-4-10-23-12-22)19-14-5-1-2-6-15(14)20(28)26-25-19;/h1-2,5-6,8-9,11,23H,3-4,7,10,12H2,(H,24,27)(H,26,28);1H.
What are the key properties of N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride?
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride has a molecular weight of 439.32 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-(fluoromethylamino)pentanamide;hydrochloride is sourced from PubChem (CID 142651577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).