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]propanamide

C25H35FN2O3 — CID 110134465

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]propanamide
SMILESCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC31C2
InChIInChI=1S/C25H35FN2O3/c1-4-21(29)27-23-24(2,3)17-14-18-22(31-10-7-25(18,23)15-17)16-5-6-20(19(26)13-16)28-8-11-30-12-9-28/h5-6,13,17-18,22-23H,4,7-12,14-15H2,1-3H3,(H,27,29)/t17-,18-,22-,23+,25?/m1/s1
InChIKeyPKMVRXNLPWCBMD-WWQFBLOKSA-N
MW430.56 g/mol
LogP4.07
Rot. Bonds4

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]propanamide

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]propanamide (PubChem CID 110134465) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 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]propanamide.

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]propanamide
PubChem CID110134465
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
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]propanamide
SMILESCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(N5CCOCC5)c(F)c4)OCCC31C2
InChIInChI=1S/C25H35FN2O3/c1-4-21(29)27-23-24(2,3)17-14-18-22(31-10-7-25(18,23)15-17)16-5-6-20(19(26)13-16)28-8-11-30-12-9-28/h5-6,13,17-18,22-23H,4,7-12,14-15H2,1-3H3,(H,27,29)/t17-,18-,22-,23+,25?/m1/s1
InChIKeyPKMVRXNLPWCBMD-WWQFBLOKSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.07
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]propanamide 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]propanamide?
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]propanamide (CID 110134465) 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]propanamide.
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]propanamide?
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]propanamide is CCC(=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]propanamide?
The InChIKey is PKMVRXNLPWCBMD-WWQFBLOKSA-N. The full InChI is InChI=1S/C25H35FN2O3/c1-4-21(29)27-23-24(2,3)17-14-18-22(31-10-7-25(18,23)15-17)16-5-6-20(19(26)13-16)28-8-11-30-12-9-28/h5-6,13,17-18,22-23H,4,7-12,14-15H2,1-3H3,(H,27,29)/t17-,18-,22-,23+,25?/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]propanamide?
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]propanamide has a molecular weight of 430.56 g/mol, XLogP of 4.07, 4 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]propanamide is sourced from PubChem (CID 110134465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).