(4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone

C25H30FN3O2 — CID 46904984

IUPAC(4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
SMILESCC(C)N1CC2(CC(c3ccccc3F)=NO2)CN1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H30FN3O2/c1-17(2)28-15-25(14-22(27-31-25)20-8-6-7-9-21(20)26)16-29(28)23(30)18-10-12-19(13-11-18)24(3,4)5/h6-13,17H,14-16H2,1-5H3
InChIKeyRMLNFIMPKUGQHG-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.77
Rot. Bonds3

About (4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone

(4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone (PubChem CID 46904984) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
PubChem CID46904984
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name(4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone
SMILESCC(C)N1CC2(CC(c3ccccc3F)=NO2)CN1C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H30FN3O2/c1-17(2)28-15-25(14-22(27-31-25)20-8-6-7-9-21(20)26)16-29(28)23(30)18-10-12-19(13-11-18)24(3,4)5/h6-13,17H,14-16H2,1-5H3
InChIKeyRMLNFIMPKUGQHG-UHFFFAOYSA-N
XLogP4.77
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone (CID 46904984) is (4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone is CC(C)N1CC2(CC(c3ccccc3F)=NO2)CN1C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone?
The InChIKey is RMLNFIMPKUGQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-17(2)28-15-25(14-22(27-31-25)20-8-6-7-9-21(20)26)16-29(28)23(30)18-10-12-19(13-11-18)24(3,4)5/h6-13,17H,14-16H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone?
(4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone has a molecular weight of 423.53 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-(2-fluorophenyl)-7-propan-2-yl-1-oxa-2,7,8-triazaspiro[4.4]non-2-en-8-yl]methanone is sourced from PubChem (CID 46904984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).