(1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]

C27H25Cl2FN2 — CID 118718299

IUPAC(1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]
SMILESFc1ccc2c(c1)C1(CN2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H25Cl2FN2/c28-23-7-3-1-5-20(23)26(21-6-2-4-8-24(21)29)32-18-10-11-19(32)15-27(14-18)16-31-25-12-9-17(30)13-22(25)27/h1-9,12-13,18-19,26,31H,10-11,14-16H2/t18-,19+,27?
InChIKeyUJWRBOKPPNAWPV-WEWIIKPSSA-N
MW467.42 g/mol
LogP7.21
Rot. Bonds3

About (1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]

(1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane] (PubChem CID 118718299) has the molecular formula C27H25Cl2FN2 and a molecular weight of 467.42 g/mol. Its IUPAC name is (1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane].

Molecular Properties

Compound Name(1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]
PubChem CID118718299
Molecular FormulaC27H25Cl2FN2
Molecular Weight467.42 g/mol
Exact Mass466.14
IUPAC Name(1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]
SMILESFc1ccc2c(c1)C1(CN2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H25Cl2FN2/c28-23-7-3-1-5-20(23)26(21-6-2-4-8-24(21)29)32-18-10-11-19(32)15-27(14-18)16-31-25-12-9-17(30)13-22(25)27/h1-9,12-13,18-19,26,31H,10-11,14-16H2/t18-,19+,27?
InChIKeyUJWRBOKPPNAWPV-WEWIIKPSSA-N
XLogP7.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]?
The IUPAC name of (1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane] (CID 118718299) is (1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane].
What is the SMILES notation for (1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]?
The canonical SMILES for (1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane] is Fc1ccc2c(c1)C1(CN2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of (1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]?
The InChIKey is UJWRBOKPPNAWPV-WEWIIKPSSA-N. The full InChI is InChI=1S/C27H25Cl2FN2/c28-23-7-3-1-5-20(23)26(21-6-2-4-8-24(21)29)32-18-10-11-19(32)15-27(14-18)16-31-25-12-9-17(30)13-22(25)27/h1-9,12-13,18-19,26,31H,10-11,14-16H2/t18-,19+,27?.
What are the key properties of (1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane]?
(1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane] has a molecular weight of 467.42 g/mol, XLogP of 7.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-8'-[bis(2-chlorophenyl)methyl]-5-fluorospiro[1,2-dihydroindole-3,3'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 118718299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).