N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

C19H29FN4O — CID 75592105

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(CC1NNC2CCCCC21)C(=O)C(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C19H29FN4O/c1-23(2)18(13-8-10-14(20)11-9-13)19(25)24(3)12-17-15-6-4-5-7-16(15)21-22-17/h8-11,15-18,21-22H,4-7,12H2,1-3H3
InChIKeyAXQSZUSFLQXGBT-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.92
Rot. Bonds5

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 75592105) has the molecular formula C19H29FN4O and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID75592105
Molecular FormulaC19H29FN4O
Molecular Weight348.47 g/mol
Exact Mass348.23
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(CC1NNC2CCCCC21)C(=O)C(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C19H29FN4O/c1-23(2)18(13-8-10-14(20)11-9-13)19(25)24(3)12-17-15-6-4-5-7-16(15)21-22-17/h8-11,15-18,21-22H,4-7,12H2,1-3H3
InChIKeyAXQSZUSFLQXGBT-UHFFFAOYSA-N
XLogP1.92
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclopentyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-propylacetamide
CID 97205289
(2R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide
CID 92606011
(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(1-hydroxycyclopentyl)ethyl]-N-methylacetamide
CID 97201308
N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N'-methyl-N-(4-methylphenyl)propanediamide
CID 75592404
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-methylmethanamine
CID 75261424
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-N-methyl-4-oxo-3H-phthalazine-1-carboxamide
CID 133108342
(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
CID 97191743
(2S)-N-cyclohexyl-2-(dimethylamino)-2-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 97201502
2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
CID 50967991
4-[[[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxamide
CID 98348179
2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 75261427
(2S)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-(quinolin-5-ylmethyl)acetamide
CID 97188254

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide (CID 75592105) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide is CN(CC1NNC2CCCCC21)C(=O)C(c1ccc(F)cc1)N(C)C.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is AXQSZUSFLQXGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O/c1-23(2)18(13-8-10-14(20)11-9-13)19(25)24(3)12-17-15-6-4-5-7-16(15)21-22-17/h8-11,15-18,21-22H,4-7,12H2,1-3H3.
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 348.47 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 75592105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).