(1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C24H30FNO3 — CID 51504229

IUPAC(1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)ccc1OC(C)C
InChIInChI=1S/C24H30FNO3/c1-16(2)29-22-11-8-17(12-23(22)28-3)15-26-18-9-10-19(26)14-24(27,13-18)20-6-4-5-7-21(20)25/h4-8,11-12,16,18-19,27H,9-10,13-15H2,1-3H3/t18-,19+,24?
InChIKeyICXFAVTXFRSQJB-QRQCMCJISA-N
MW399.51 g/mol
LogP4.64
Rot. Bonds6

About (1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 51504229) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is (1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID51504229
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name(1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)ccc1OC(C)C
InChIInChI=1S/C24H30FNO3/c1-16(2)29-22-11-8-17(12-23(22)28-3)15-26-18-9-10-19(26)14-24(27,13-18)20-6-4-5-7-21(20)25/h4-8,11-12,16,18-19,27H,9-10,13-15H2,1-3H3/t18-,19+,24?
InChIKeyICXFAVTXFRSQJB-QRQCMCJISA-N
XLogP4.64
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 51504229) is (1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is COc1cc(CN2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)ccc1OC(C)C.
What is the InChIKey of (1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is ICXFAVTXFRSQJB-QRQCMCJISA-N. The full InChI is InChI=1S/C24H30FNO3/c1-16(2)29-22-11-8-17(12-23(22)28-3)15-26-18-9-10-19(26)14-24(27,13-18)20-6-4-5-7-21(20)25/h4-8,11-12,16,18-19,27H,9-10,13-15H2,1-3H3/t18-,19+,24?.
What are the key properties of (1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 399.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 51504229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).