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

C22H30FNO3 — CID 110134143

IUPACN-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-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)cc4)OCCC31C2
InChIInChI=1S/C22H30FNO3/c1-21(2)15-12-17-19(14-4-6-16(23)7-5-14)27-11-9-22(17,13-15)20(21)24-18(25)8-10-26-3/h4-7,15,17,19-20H,8-13H2,1-3H3,(H,24,25)/t15-,17-,19-,20+,22?/m1/s1
InChIKeyKRDIBDJWPCSTCC-PWGYFPBISA-N
MW375.48 g/mol
LogP3.86
Rot. Bonds5

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

N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide (PubChem CID 110134143) has the molecular formula C22H30FNO3 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide
PubChem CID110134143
Molecular FormulaC22H30FNO3
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC NameN-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-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)cc4)OCCC31C2
InChIInChI=1S/C22H30FNO3/c1-21(2)15-12-17-19(14-4-6-16(23)7-5-14)27-11-9-22(17,13-15)20(21)24-18(25)8-10-26-3/h4-7,15,17,19-20H,8-13H2,1-3H3,(H,24,25)/t15-,17-,19-,20+,22?/m1/s1
InChIKeyKRDIBDJWPCSTCC-PWGYFPBISA-N
XLogP3.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide (CID 110134143) is N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-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)cc4)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
The InChIKey is KRDIBDJWPCSTCC-PWGYFPBISA-N. The full InChI is InChI=1S/C22H30FNO3/c1-21(2)15-12-17-19(14-4-6-16(23)7-5-14)27-11-9-22(17,13-15)20(21)24-18(25)8-10-26-3/h4-7,15,17,19-20H,8-13H2,1-3H3,(H,24,25)/t15-,17-,19-,20+,22?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide?
N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide has a molecular weight of 375.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(4-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-methoxypropanamide is sourced from PubChem (CID 110134143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).