3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide

C26H37FN4OS — CID 86305099

IUPAC3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide
SMILESCN(CCC(=O)N(C)C1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1)c1ccc(F)cc1
InChIInChI=1S/C26H37FN4OS/c1-28(20-9-7-19(27)8-10-20)14-11-24(32)29(2)21-15-23-22-6-4-13-30-12-3-5-18(26(22)30)17-31(23)25(33)16-21/h7-10,18,21-23,26H,3-6,11-17H2,1-2H3/t18-,21?,22+,23+,26-/m0/s1
InChIKeyHGOROTDPICFUIH-OZSVCLQOSA-N
MW472.67 g/mol
LogP3.78
Rot. Bonds5

About 3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide

3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide (PubChem CID 86305099) has the molecular formula C26H37FN4OS and a molecular weight of 472.67 g/mol. Its IUPAC name is 3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide.

Molecular Properties

Compound Name3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide
PubChem CID86305099
Molecular FormulaC26H37FN4OS
Molecular Weight472.67 g/mol
Exact Mass472.27
IUPAC Name3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide
SMILESCN(CCC(=O)N(C)C1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1)c1ccc(F)cc1
InChIInChI=1S/C26H37FN4OS/c1-28(20-9-7-19(27)8-10-20)14-11-24(32)29(2)21-15-23-22-6-4-13-30-12-3-5-18(26(22)30)17-31(23)25(33)16-21/h7-10,18,21-23,26H,3-6,11-17H2,1-2H3/t18-,21?,22+,23+,26-/m0/s1
InChIKeyHGOROTDPICFUIH-OZSVCLQOSA-N
XLogP3.78
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,5E,9S,17S)-5-[(4-fluorophenyl)methylidene]-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 70685860
(1R,2R,9R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 6350977
(2R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 5271983
[(1R,2R,4S,9S,17S)-6-oxo-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] piperidine-1-carbodithioate
CID 155525259
(1S,2R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CID 176519862
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone
CID 60505327
N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-oxo-4-phenylbutanamide
CID 26326531
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 125049657
N-cyclohexyl-2-[2-(4-fluorophenyl)azetidin-1-yl]-N-methylacetamide
CID 91837284
(1S,2S,3R,9R,17S)-3-hydroxy-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
CID 5318250
methyl 4-[7-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 86581817
1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
CID 125019771

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide?
The IUPAC name of 3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide (CID 86305099) is 3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide.
What is the SMILES notation for 3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide?
The canonical SMILES for 3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide is CN(CCC(=O)N(C)C1CC(=S)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2C1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide?
The InChIKey is HGOROTDPICFUIH-OZSVCLQOSA-N. The full InChI is InChI=1S/C26H37FN4OS/c1-28(20-9-7-19(27)8-10-20)14-11-24(32)29(2)21-15-23-22-6-4-13-30-12-3-5-18(26(22)30)17-31(23)25(33)16-21/h7-10,18,21-23,26H,3-6,11-17H2,1-2H3/t18-,21?,22+,23+,26-/m0/s1.
What are the key properties of 3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide?
3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide has a molecular weight of 472.67 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-N-methylanilino)-N-methyl-N-[(1R,2R,9S,17S)-6-sulfanylidene-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl]propanamide is sourced from PubChem (CID 86305099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).