(1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane

C29H29F2IN4O — CID 10963128

IUPAC(1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
SMILES[N-]=[N+]=Nc1ccc(CCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I
InChIInChI=1S/C29H29F2IN4O/c30-22-8-4-20(5-9-22)29(21-6-10-23(31)11-7-21)37-26-17-24-12-13-25(18-26)36(24)15-1-2-19-3-14-28(34-35-33)27(32)16-19/h3-11,14,16,24-26,29H,1-2,12-13,15,17-18H2/t24-,25+,26?
InChIKeyKSYXCGBEMVAEDX-IQCGEYIDSA-N
MW614.48 g/mol
LogP8.25
Rot. Bonds9

About (1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane

(1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 10963128) has the molecular formula C29H29F2IN4O and a molecular weight of 614.48 g/mol. Its IUPAC name is (1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
PubChem CID10963128
Molecular FormulaC29H29F2IN4O
Molecular Weight614.48 g/mol
Exact Mass614.14
IUPAC Name(1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
SMILES[N-]=[N+]=Nc1ccc(CCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I
InChIInChI=1S/C29H29F2IN4O/c30-22-8-4-20(5-9-22)29(21-6-10-23(31)11-7-21)37-26-17-24-12-13-25(18-26)36(24)15-1-2-19-3-14-28(34-35-33)27(32)16-19/h3-11,14,16,24-26,29H,1-2,12-13,15,17-18H2/t24-,25+,26?
InChIKeyKSYXCGBEMVAEDX-IQCGEYIDSA-N
XLogP8.25
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.48
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane (CID 10963128) is (1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane is [N-]=[N+]=Nc1ccc(CCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I.
What is the InChIKey of (1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is KSYXCGBEMVAEDX-IQCGEYIDSA-N. The full InChI is InChI=1S/C29H29F2IN4O/c30-22-8-4-20(5-9-22)29(21-6-10-23(31)11-7-21)37-26-17-24-12-13-25(18-26)36(24)15-1-2-19-3-14-28(34-35-33)27(32)16-19/h3-11,14,16,24-26,29H,1-2,12-13,15,17-18H2/t24-,25+,26?.
What are the key properties of (1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 614.48 g/mol, XLogP of 8.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10963128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).