N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

C24H33FN2O3 — CID 110134464

IUPACN-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC31C2
InChIInChI=1S/C24H33FN2O3/c1-15(28)26-22-23(2,3)17-13-18-21(30-9-6-24(18,22)14-17)16-4-5-20(19(25)12-16)27-7-10-29-11-8-27/h4-5,12,17-18,21-22H,6-11,13-14H2,1-3H3,(H,26,28)/t17-,18-,21-,22+,24?/m1/s1
InChIKeyDSYIERLXFNJDNH-JMMXVVSRSA-N
MW416.54 g/mol
LogP3.68
Rot. Bonds3

About N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 110134464) has the molecular formula C24H33FN2O3 and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID110134464
Molecular FormulaC24H33FN2O3
Molecular Weight416.54 g/mol
Exact Mass416.25
IUPAC NameN-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC31C2
InChIInChI=1S/C24H33FN2O3/c1-15(28)26-22-23(2,3)17-13-18-21(30-9-6-24(18,22)14-17)16-4-5-20(19(25)12-16)27-7-10-29-11-8-27/h4-5,12,17-18,21-22H,6-11,13-14H2,1-3H3,(H,26,28)/t17-,18-,21-,22+,24?/m1/s1
InChIKeyDSYIERLXFNJDNH-JMMXVVSRSA-N
XLogP3.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 110134464) is N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is DSYIERLXFNJDNH-JMMXVVSRSA-N. The full InChI is InChI=1S/C24H33FN2O3/c1-15(28)26-22-23(2,3)17-13-18-21(30-9-6-24(18,22)14-17)16-4-5-20(19(25)12-16)27-7-10-29-11-8-27/h4-5,12,17-18,21-22H,6-11,13-14H2,1-3H3,(H,26,28)/t17-,18-,21-,22+,24?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 416.54 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(3-fluoro-4-morpholin-4-ylphenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 110134464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).