N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide

C27H32FN3O4 — CID 18623527

IUPACN-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide
SMILESCCC1CC(=O)N(Cc2ccc(C(=O)NC3CCCC3)cc2)N=C1c1ccc(OCF)c(OC)c1
InChIInChI=1S/C27H32FN3O4/c1-3-19-15-25(32)31(30-26(19)21-12-13-23(35-17-28)24(14-21)34-2)16-18-8-10-20(11-9-18)27(33)29-22-6-4-5-7-22/h8-14,19,22H,3-7,15-17H2,1-2H3,(H,29,33)
InChIKeyYBOQYBKTBBEBIV-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.84
Rot. Bonds9

About N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide

N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide (PubChem CID 18623527) has the molecular formula C27H32FN3O4 and a molecular weight of 481.57 g/mol. Its IUPAC name is N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide
PubChem CID18623527
Molecular FormulaC27H32FN3O4
Molecular Weight481.57 g/mol
Exact Mass481.24
IUPAC NameN-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide
SMILESCCC1CC(=O)N(Cc2ccc(C(=O)NC3CCCC3)cc2)N=C1c1ccc(OCF)c(OC)c1
InChIInChI=1S/C27H32FN3O4/c1-3-19-15-25(32)31(30-26(19)21-12-13-23(35-17-28)24(14-21)34-2)16-18-8-10-20(11-9-18)27(33)29-22-6-4-5-7-22/h8-14,19,22H,3-7,15-17H2,1-2H3,(H,29,33)
InChIKeyYBOQYBKTBBEBIV-UHFFFAOYSA-N
XLogP4.84
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Phthalazinone, 22
CID 44143472
cis-4-(3,4-Dimethoxyphenyl)-2-{4-[(4-oxopiperidin-1-yl)-methyl]benzyl}-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 12000858
N-(2-(3,4-Dimethoxyphenyl)ethyl)-3,4-dihydro-3-methyl-4-oxo-1-phthalazineacetamide
CID 1072359
(3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 3755793
2-Benzyl-6-(3,4-dimethoxyphenyl)-4,5-dihydropyridazin-3-one
CID 10980260
Phthalazinone, 21
CID 44123741
4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
CID 132471729
4-[6-[5-(3-Cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]hexoxy]benzamide
CID 10326035
(5-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 5201255
2-Benzyl-4-(3,4-dimethoxyphenyl)phthalazin-1-one
CID 10904782
(4aS,8aR)-2-benzyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 9951712
4-(3,4-Dimethoxyphenyl)-2-phenacyl-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10862396

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide?
The IUPAC name of N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide (CID 18623527) is N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide?
The canonical SMILES for N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide is CCC1CC(=O)N(Cc2ccc(C(=O)NC3CCCC3)cc2)N=C1c1ccc(OCF)c(OC)c1.
What is the InChIKey of N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide?
The InChIKey is YBOQYBKTBBEBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O4/c1-3-19-15-25(32)31(30-26(19)21-12-13-23(35-17-28)24(14-21)34-2)16-18-8-10-20(11-9-18)27(33)29-22-6-4-5-7-22/h8-14,19,22H,3-7,15-17H2,1-2H3,(H,29,33).
What are the key properties of N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide?
N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide has a molecular weight of 481.57 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[[4-ethyl-3-[4-(fluoromethoxy)-3-methoxyphenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]benzamide is sourced from PubChem (CID 18623527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).