N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

C21H28FNO3 — CID 110134174

IUPACN-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4F)OCCC3(C2)[C@H]1NC(=O)CCO
InChIInChI=1S/C21H28FNO3/c1-20(2)13-11-15-18(14-5-3-4-6-16(14)22)26-10-8-21(15,12-13)19(20)23-17(25)7-9-24/h3-6,13,15,18-19,24H,7-12H2,1-2H3,(H,23,25)/t13-,15-,18-,19+,21?/m1/s1
InChIKeyVTVSCQKQHGCLOX-FRWWGHBHSA-N
MW361.46 g/mol
LogP3.21
Rot. Bonds4

About N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide

N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (PubChem CID 110134174) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
PubChem CID110134174
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC NameN-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4F)OCCC3(C2)[C@H]1NC(=O)CCO
InChIInChI=1S/C21H28FNO3/c1-20(2)13-11-15-18(14-5-3-4-6-16(14)22)26-10-8-21(15,12-13)19(20)23-17(25)7-9-24/h3-6,13,15,18-19,24H,7-12H2,1-2H3,(H,23,25)/t13-,15-,18-,19+,21?/m1/s1
InChIKeyVTVSCQKQHGCLOX-FRWWGHBHSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The IUPAC name of N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide (CID 110134174) is N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide.
What is the SMILES notation for N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The canonical SMILES for N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is CC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4F)OCCC3(C2)[C@H]1NC(=O)CCO.
What is the InChIKey of N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
The InChIKey is VTVSCQKQHGCLOX-FRWWGHBHSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-20(2)13-11-15-18(14-5-3-4-6-16(14)22)26-10-8-21(15,12-13)19(20)23-17(25)7-9-24/h3-6,13,15,18-19,24H,7-12H2,1-2H3,(H,23,25)/t13-,15-,18-,19+,21?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide?
N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide has a molecular weight of 361.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10S)-5-(2-fluorophenyl)-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-3-hydroxypropanamide is sourced from PubChem (CID 110134174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).