N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

C22H29F2NO2 — CID 110134291

IUPACN-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)cc4F)OCCC31C2
InChIInChI=1S/C22H29F2NO2/c1-12(2)19(26)25-20-21(3,4)13-9-16-18(27-8-7-22(16,20)11-13)15-6-5-14(23)10-17(15)24/h5-6,10,12-13,16,18,20H,7-9,11H2,1-4H3,(H,25,26)/t13-,16-,18-,20+,22?/m1/s1
InChIKeyHWSBYIKAMOWIGM-DQTWHWKXSA-N
MW377.48 g/mol
LogP4.62
Rot. Bonds3

About N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (PubChem CID 110134291) has the molecular formula C22H29F2NO2 and a molecular weight of 377.48 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
PubChem CID110134291
Molecular FormulaC22H29F2NO2
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC NameN-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)cc4F)OCCC31C2
InChIInChI=1S/C22H29F2NO2/c1-12(2)19(26)25-20-21(3,4)13-9-16-18(27-8-7-22(16,20)11-13)15-6-5-14(23)10-17(15)24/h5-6,10,12-13,16,18,20H,7-9,11H2,1-4H3,(H,25,26)/t13-,16-,18-,20+,22?/m1/s1
InChIKeyHWSBYIKAMOWIGM-DQTWHWKXSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (CID 110134291) is N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(F)cc4F)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The InChIKey is HWSBYIKAMOWIGM-DQTWHWKXSA-N. The full InChI is InChI=1S/C22H29F2NO2/c1-12(2)19(26)25-20-21(3,4)13-9-16-18(27-8-7-22(16,20)11-13)15-6-5-14(23)10-17(15)24/h5-6,10,12-13,16,18,20H,7-9,11H2,1-4H3,(H,25,26)/t13-,16-,18-,20+,22?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide has a molecular weight of 377.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(2,4-difluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is sourced from PubChem (CID 110134291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).