2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol

C24H30FN3O2 — CID 53197731

IUPAC2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
SMILESCOc1cccc(C2CC(c3ccc(F)cc3)=NC3(CCN(C(C)C)CC3)N2)c1O
InChIInChI=1S/C24H30FN3O2/c1-16(2)28-13-11-24(12-14-28)26-20(17-7-9-18(25)10-8-17)15-21(27-24)19-5-4-6-22(30-3)23(19)29/h4-10,16,21,27,29H,11-15H2,1-3H3
InChIKeyFTCJWPBBRDWRME-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.26
Rot. Bonds4

About 2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol

2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol (PubChem CID 53197731) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
PubChem CID53197731
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
SMILESCOc1cccc(C2CC(c3ccc(F)cc3)=NC3(CCN(C(C)C)CC3)N2)c1O
InChIInChI=1S/C24H30FN3O2/c1-16(2)28-13-11-24(12-14-28)26-20(17-7-9-18(25)10-8-17)15-21(27-24)19-5-4-6-22(30-3)23(19)29/h4-10,16,21,27,29H,11-15H2,1-3H3
InChIKeyFTCJWPBBRDWRME-UHFFFAOYSA-N
XLogP4.26
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The IUPAC name of 2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol (CID 53197731) is 2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The canonical SMILES for 2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol is COc1cccc(C2CC(c3ccc(F)cc3)=NC3(CCN(C(C)C)CC3)N2)c1O.
What is the InChIKey of 2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The InChIKey is FTCJWPBBRDWRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-16(2)28-13-11-24(12-14-28)26-20(17-7-9-18(25)10-8-17)15-21(27-24)19-5-4-6-22(30-3)23(19)29/h4-10,16,21,27,29H,11-15H2,1-3H3.
What are the key properties of 2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol has a molecular weight of 411.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol is sourced from PubChem (CID 53197731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).