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

C23H31FN2O3 — CID 110143474

IUPACN-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide
SMILESCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4cccc(F)c4)OCCC31C2
InChIInChI=1S/C23H31FN2O3/c1-14(27)26-21-22(2,3)16-12-18-19(29-10-8-23(18,21)13-16)7-9-25-20(28)15-5-4-6-17(24)11-15/h4-6,11,16,18-19,21H,7-10,12-13H2,1-3H3,(H,25,28)(H,26,27)/t16-,18-,19-,21+,23?/m1/s1
InChIKeyOMTVPTJDZHNBMJ-FIBAMGFLSA-N
MW402.51 g/mol
LogP3.29
Rot. Bonds5

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

N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide (PubChem CID 110143474) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide
PubChem CID110143474
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC NameN-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide
SMILESCC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4cccc(F)c4)OCCC31C2
InChIInChI=1S/C23H31FN2O3/c1-14(27)26-21-22(2,3)16-12-18-19(29-10-8-23(18,21)13-16)7-9-25-20(28)15-5-4-6-17(24)11-15/h4-6,11,16,18-19,21H,7-10,12-13H2,1-3H3,(H,25,28)(H,26,27)/t16-,18-,19-,21+,23?/m1/s1
InChIKeyOMTVPTJDZHNBMJ-FIBAMGFLSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide (CID 110143474) is N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide is CC(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4cccc(F)c4)OCCC31C2.
What is the InChIKey of N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide?
The InChIKey is OMTVPTJDZHNBMJ-FIBAMGFLSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-14(27)26-21-22(2,3)16-12-18-19(29-10-8-23(18,21)13-16)7-9-25-20(28)15-5-4-6-17(24)11-15/h4-6,11,16,18-19,21H,7-10,12-13H2,1-3H3,(H,25,28)(H,26,27)/t16-,18-,19-,21+,23?/m1/s1.
What are the key properties of N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide?
N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide has a molecular weight of 402.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide is sourced from PubChem (CID 110143474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).