3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

C26H31F2NO4 — CID 139477108

IUPAC3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COCC(C)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C26H31F2NO4/c1-5-6-19-11-17(2)23(18(3)12-19)24-20(30)13-26(14-21(24)31)7-9-29(10-8-26)22(32)15-33-16-25(4,27)28/h11-12,24H,7-10,13-16H2,1-4H3
InChIKeyVWIJTRUROXRAJH-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.97
Rot. Bonds5

About 3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione

3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 139477108) has the molecular formula C26H31F2NO4 and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID139477108
Molecular FormulaC26H31F2NO4
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COCC(C)(F)F)CC3)CC2=O)c(C)c1
InChIInChI=1S/C26H31F2NO4/c1-5-6-19-11-17(2)23(18(3)12-19)24-20(30)13-26(14-21(24)31)7-9-29(10-8-26)22(32)15-33-16-25(4,27)28/h11-12,24H,7-10,13-16H2,1-4H3
InChIKeyVWIJTRUROXRAJH-UHFFFAOYSA-N
XLogP3.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 139477108) is 3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)COCC(C)(F)F)CC3)CC2=O)c(C)c1.
What is the InChIKey of 3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is VWIJTRUROXRAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO4/c1-5-6-19-11-17(2)23(18(3)12-19)24-20(30)13-26(14-21(24)31)7-9-29(10-8-26)22(32)15-33-16-25(4,27)28/h11-12,24H,7-10,13-16H2,1-4H3.
What are the key properties of 3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione?
3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 459.53 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoropropoxy)acetyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 139477108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).