3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine

C25H32FNO — CID 129158628

IUPAC3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine
SMILESCc1cccc(C(N)CC[C@]2(c3ccc(F)cc3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C25H32FNO/c1-19-5-4-6-20(17-19)23(27)11-14-24(21-7-9-22(26)10-8-21)15-16-28-25(18-24)12-2-3-13-25/h4-10,17,23H,2-3,11-16,18,27H2,1H3/t23?,24-/m0/s1
InChIKeyIXDCKNVXNGKGHE-CGAIIQECSA-N
MW381.54 g/mol
LogP5.98
Rot. Bonds5

About 3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine

3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine (PubChem CID 129158628) has the molecular formula C25H32FNO and a molecular weight of 381.54 g/mol. Its IUPAC name is 3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine
PubChem CID129158628
Molecular FormulaC25H32FNO
Molecular Weight381.54 g/mol
Exact Mass381.25
IUPAC Name3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine
SMILESCc1cccc(C(N)CC[C@]2(c3ccc(F)cc3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C25H32FNO/c1-19-5-4-6-20(17-19)23(27)11-14-24(21-7-9-22(26)10-8-21)15-16-28-25(18-24)12-2-3-13-25/h4-10,17,23H,2-3,11-16,18,27H2,1H3/t23?,24-/m0/s1
InChIKeyIXDCKNVXNGKGHE-CGAIIQECSA-N
XLogP5.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine?
The IUPAC name of 3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine (CID 129158628) is 3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine?
The canonical SMILES for 3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine is Cc1cccc(C(N)CC[C@]2(c3ccc(F)cc3)CCOC3(CCCC3)C2)c1.
What is the InChIKey of 3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine?
The InChIKey is IXDCKNVXNGKGHE-CGAIIQECSA-N. The full InChI is InChI=1S/C25H32FNO/c1-19-5-4-6-20(17-19)23(27)11-14-24(21-7-9-22(26)10-8-21)15-16-28-25(18-24)12-2-3-13-25/h4-10,17,23H,2-3,11-16,18,27H2,1H3/t23?,24-/m0/s1.
What are the key properties of 3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine?
3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine has a molecular weight of 381.54 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-1-(3-methylphenyl)propan-1-amine is sourced from PubChem (CID 129158628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).