N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide

C25H35FN2O3 — CID 110143475

IUPACN-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide
SMILESCC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4cccc(F)c4)OCCC31C2
InChIInChI=1S/C25H35FN2O3/c1-15(2)21(29)28-23-24(3,4)17-13-19-20(31-11-9-25(19,23)14-17)8-10-27-22(30)16-6-5-7-18(26)12-16/h5-7,12,15,17,19-20,23H,8-11,13-14H2,1-4H3,(H,27,30)(H,28,29)/t17-,19-,20-,23+,25?/m1/s1
InChIKeyWZDINRCKIXOFDY-MCRLFBPUSA-N
MW430.56 g/mol
LogP3.93
Rot. Bonds6

About N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide

N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide (PubChem CID 110143475) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide
PubChem CID110143475
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC NameN-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide
SMILESCC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4cccc(F)c4)OCCC31C2
InChIInChI=1S/C25H35FN2O3/c1-15(2)21(29)28-23-24(3,4)17-13-19-20(31-11-9-25(19,23)14-17)8-10-27-22(30)16-6-5-7-18(26)12-16/h5-7,12,15,17,19-20,23H,8-11,13-14H2,1-4H3,(H,27,30)(H,28,29)/t17-,19-,20-,23+,25?/m1/s1
InChIKeyWZDINRCKIXOFDY-MCRLFBPUSA-N
XLogP3.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide with MolForge

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Related Compounds

Cyclobuxeine F
CID 10370577
[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 102330026
[(6S,8S,11R,12S,14R,15S,16R)-15-[(1S)-1-benzamidoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 163040964
[(6S,8R,11R,12S,14R,15S,16R)-6-benzamido-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 163045570
methyl (1S,2R,3R,4S)-3-[(2,3-difluorobenzoyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 129421971
2,4-difluoro-N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzamide
CID 169643406
4-fluoro-N-[(1S)-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzamide
CID 169643423
4-fluoro-N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzamide
CID 169643750
2,4-difluoro-N-[(1S)-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzamide
CID 169643767
N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,4-difluorobenzamide
CID 169643781
N-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2-fluorobenzamide
CID 174138072
(+)-16alpha-Acetoxynorbuxabenzamidienine
CID 183756

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide (CID 110143475) is N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide is CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4cccc(F)c4)OCCC31C2.
What is the InChIKey of N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide?
The InChIKey is WZDINRCKIXOFDY-MCRLFBPUSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-15(2)21(29)28-23-24(3,4)17-13-19-20(31-11-9-25(19,23)14-17)8-10-27-22(30)16-6-5-7-18(26)12-16/h5-7,12,15,17,19-20,23H,8-11,13-14H2,1-4H3,(H,27,30)(H,28,29)/t17-,19-,20-,23+,25?/m1/s1.
What are the key properties of N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide?
N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide has a molecular weight of 430.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 110143475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).