2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid

C24H23FN4O2 — CID 118274107

IUPAC2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid
SMILESCN1C=C2C(=C(C3=C[C@H]4CC[C@@H](C3)N4CC(=O)O)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C24H23FN4O2/c1-28-10-19(14-7-16-3-4-17(8-14)29(16)12-22(30)31)24-20(11-28)18-9-15(25)6-13-2-5-21(23(13)18)26-27-24/h2,5-7,9,11,16-17,27H,3-4,8,10,12H2,1H3,(H,30,31)/t16-,17+/m1/s1
InChIKeyPRZGGEHOCIJIOQ-SJORKVTESA-N
MW418.47 g/mol
LogP2.95
Rot. Bonds3

About 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid

2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid (PubChem CID 118274107) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid
PubChem CID118274107
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid
SMILESCN1C=C2C(=C(C3=C[C@H]4CC[C@@H](C3)N4CC(=O)O)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C24H23FN4O2/c1-28-10-19(14-7-16-3-4-17(8-14)29(16)12-22(30)31)24-20(11-28)18-9-15(25)6-13-2-5-21(23(13)18)26-27-24/h2,5-7,9,11,16-17,27H,3-4,8,10,12H2,1H3,(H,30,31)/t16-,17+/m1/s1
InChIKeyPRZGGEHOCIJIOQ-SJORKVTESA-N
XLogP2.95
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid (CID 118274107) is 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid is CN1C=C2C(=C(C3=C[C@H]4CC[C@@H](C3)N4CC(=O)O)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid?
The InChIKey is PRZGGEHOCIJIOQ-SJORKVTESA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-28-10-19(14-7-16-3-4-17(8-14)29(16)12-22(30)31)24-20(11-28)18-9-15(25)6-13-2-5-21(23(13)18)26-27-24/h2,5-7,9,11,16-17,27H,3-4,8,10,12H2,1H3,(H,30,31)/t16-,17+/m1/s1.
What are the key properties of 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid?
2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid has a molecular weight of 418.47 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]acetic acid is sourced from PubChem (CID 118274107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).