N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide

C18H22FN5O2 — CID 118766398

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide
SMILESO=C(CN1CC[C@H]2[C@H](C1)OCc1cnnn12)NCCc1ccc(F)cc1
InChIInChI=1S/C18H22FN5O2/c19-14-3-1-13(2-4-14)5-7-20-18(25)11-23-8-6-16-17(10-23)26-12-15-9-21-22-24(15)16/h1-4,9,16-17H,5-8,10-12H2,(H,20,25)/t16-,17-/m0/s1
InChIKeyNUFMZNXOOZXIAA-IRXDYDNUSA-N
MW359.41 g/mol
LogP0.92
Rot. Bonds5

About N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide

N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide (PubChem CID 118766398) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide
PubChem CID118766398
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide
SMILESO=C(CN1CC[C@H]2[C@H](C1)OCc1cnnn12)NCCc1ccc(F)cc1
InChIInChI=1S/C18H22FN5O2/c19-14-3-1-13(2-4-14)5-7-20-18(25)11-23-8-6-16-17(10-23)26-12-15-9-21-22-24(15)16/h1-4,9,16-17H,5-8,10-12H2,(H,20,25)/t16-,17-/m0/s1
InChIKeyNUFMZNXOOZXIAA-IRXDYDNUSA-N
XLogP0.92
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide (CID 118766398) is N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide is O=C(CN1CC[C@H]2[C@H](C1)OCc1cnnn12)NCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide?
The InChIKey is NUFMZNXOOZXIAA-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22FN5O2/c19-14-3-1-13(2-4-14)5-7-20-18(25)11-23-8-6-16-17(10-23)26-12-15-9-21-22-24(15)16/h1-4,9,16-17H,5-8,10-12H2,(H,20,25)/t16-,17-/m0/s1.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide has a molecular weight of 359.41 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]acetamide is sourced from PubChem (CID 118766398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).