(1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

C26H25F3N6O4 — CID 69303346

IUPAC(1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@H]1N2
InChIInChI=1S/C26H25F3N6O4/c27-19-7-8-20(28)25(24(19)29)39-9-1-2-15-3-5-16(6-4-15)18-10-17-11-34(12-21(31-17)23(18)26(37)38)22(36)13-35-14-30-32-33-35/h3-8,14,17,21,31H,1-2,9-13H2,(H,37,38)/t17-,21-/m1/s1
InChIKeyXEZFZBSFOJNZNQ-DYESRHJHSA-N
MW542.52 g/mol
LogP2.21
Rot. Bonds9

About (1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid

(1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (PubChem CID 69303346) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is (1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
PubChem CID69303346
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name(1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@H]1N2
InChIInChI=1S/C26H25F3N6O4/c27-19-7-8-20(28)25(24(19)29)39-9-1-2-15-3-5-16(6-4-15)18-10-17-11-34(12-21(31-17)23(18)26(37)38)22(36)13-35-14-30-32-33-35/h3-8,14,17,21,31H,1-2,9-13H2,(H,37,38)/t17-,21-/m1/s1
InChIKeyXEZFZBSFOJNZNQ-DYESRHJHSA-N
XLogP2.21
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid (CID 69303346) is (1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is O=C(O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)Cn3cnnn3)C[C@H]1N2.
What is the InChIKey of (1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
The InChIKey is XEZFZBSFOJNZNQ-DYESRHJHSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c27-19-7-8-20(28)25(24(19)29)39-9-1-2-15-3-5-16(6-4-15)18-10-17-11-34(12-21(31-17)23(18)26(37)38)22(36)13-35-14-30-32-33-35/h3-8,14,17,21,31H,1-2,9-13H2,(H,37,38)/t17-,21-/m1/s1.
What are the key properties of (1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid?
(1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid has a molecular weight of 542.52 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-(tetrazol-1-yl)acetyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid is sourced from PubChem (CID 69303346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).