N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide

C27H30FN5O3 — CID 71483929

IUPACN-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide
SMILESCN1CCC2CN(C(=O)CCCC(=O)Nc3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC21
InChIInChI=1S/C27H30FN5O3/c1-32-12-11-18-15-33(16-24(18)32)26(35)8-4-7-25(34)29-23-14-17(9-10-21(23)28)13-22-19-5-2-3-6-20(19)27(36)31-30-22/h2-3,5-6,9-10,14,18,24H,4,7-8,11-13,15-16H2,1H3,(H,29,34)(H,31,36)
InChIKeyHZMUXFNVAUIUFN-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.92
Rot. Bonds7

About N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide

N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide (PubChem CID 71483929) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide
PubChem CID71483929
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC NameN-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide
SMILESCN1CCC2CN(C(=O)CCCC(=O)Nc3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC21
InChIInChI=1S/C27H30FN5O3/c1-32-12-11-18-15-33(16-24(18)32)26(35)8-4-7-25(34)29-23-14-17(9-10-21(23)28)13-22-19-5-2-3-6-20(19)27(36)31-30-22/h2-3,5-6,9-10,14,18,24H,4,7-8,11-13,15-16H2,1H3,(H,29,34)(H,31,36)
InChIKeyHZMUXFNVAUIUFN-UHFFFAOYSA-N
XLogP2.92
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-N-(2-methoxyphenyl)pentanediamide
CID 71483989
N'-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-N-(furan-2-ylmethyl)pentanediamide
CID 71483988
N-(2-acetamidoethyl)-5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanamide
CID 129147553
(Z)-4-(4-ethylpiperazin-1-yl)-N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-3-methyl-4-oxobut-2-enamide
CID 71484025
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-[2-(2-aminoethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56833021
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-[(4aR,8aS)-2-imino-1-methanimidoyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 129261855
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
(1R,2R,4R)-N-[2-[[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-5-oxopentanoyl]amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 129147551
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
4-[[3-[1-(2-chloroacetyl)piperidine-4-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 177118656

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide?
The IUPAC name of N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide (CID 71483929) is N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide.
What is the SMILES notation for N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide?
The canonical SMILES for N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide is CN1CCC2CN(C(=O)CCCC(=O)Nc3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC21.
What is the InChIKey of N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide?
The InChIKey is HZMUXFNVAUIUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-32-12-11-18-15-33(16-24(18)32)26(35)8-4-7-25(34)29-23-14-17(9-10-21(23)28)13-22-19-5-2-3-6-20(19)27(36)31-30-22/h2-3,5-6,9-10,14,18,24H,4,7-8,11-13,15-16H2,1H3,(H,29,34)(H,31,36).
What are the key properties of N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide?
N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide has a molecular weight of 491.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-5-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-5-oxopentanamide is sourced from PubChem (CID 71483929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).