N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide

C22H29F2NO3 — CID 124975770

IUPACN-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)c(F)c4)OCC[C@@]31C2
InChIInChI=1S/C22H29F2NO3/c1-21(2)14-11-15-19(13-4-5-16(23)17(24)10-13)28-9-7-22(15,12-14)20(21)25-18(26)6-8-27-3/h4-5,10,14-15,19-20H,6-9,11-12H2,1-3H3,(H,25,26)/t14-,15-,19-,20+,22-/m1/s1
InChIKeyLANPBWMUAIKEDP-FUBVMCKASA-N
MW393.47 g/mol
LogP4.00
Rot. Bonds5

About N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide

N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide (PubChem CID 124975770) has the molecular formula C22H29F2NO3 and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
PubChem CID124975770
Molecular FormulaC22H29F2NO3
Molecular Weight393.47 g/mol
Exact Mass393.21
IUPAC NameN-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)c(F)c4)OCC[C@@]31C2
InChIInChI=1S/C22H29F2NO3/c1-21(2)14-11-15-19(13-4-5-16(23)17(24)10-13)28-9-7-22(15,12-14)20(21)25-18(26)6-8-27-3/h4-5,10,14-15,19-20H,6-9,11-12H2,1-3H3,(H,25,26)/t14-,15-,19-,20+,22-/m1/s1
InChIKeyLANPBWMUAIKEDP-FUBVMCKASA-N
XLogP4.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The IUPAC name of N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide (CID 124975770) is N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide is COCCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)c(F)c4)OCC[C@@]31C2.
What is the InChIKey of N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The InChIKey is LANPBWMUAIKEDP-FUBVMCKASA-N. The full InChI is InChI=1S/C22H29F2NO3/c1-21(2)14-11-15-19(13-4-5-16(23)17(24)10-13)28-9-7-22(15,12-14)20(21)25-18(26)6-8-27-3/h4-5,10,14-15,19-20H,6-9,11-12H2,1-3H3,(H,25,26)/t14-,15-,19-,20+,22-/m1/s1.
What are the key properties of N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide has a molecular weight of 393.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6S,8R,10S)-5-(3,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide is sourced from PubChem (CID 124975770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).