9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione

C27H25ClFNO4 — CID 155576426

IUPAC9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)c4ccccc4F)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C27H25ClFNO4/c1-3-6-17-13-19(28)24(23(14-17)34-2)25-21(31)15-27(16-22(25)32)9-11-30(12-10-27)26(33)18-7-4-5-8-20(18)29/h4-5,7-8,13-14,25H,9-12,15-16H2,1-2H3
InChIKeyWOWKETFSJYNADI-UHFFFAOYSA-N
MW481.95 g/mol
LogP4.80
Rot. Bonds3

About 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 155576426) has the molecular formula C27H25ClFNO4 and a molecular weight of 481.95 g/mol. Its IUPAC name is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID155576426
Molecular FormulaC27H25ClFNO4
Molecular Weight481.95 g/mol
Exact Mass481.15
IUPAC Name9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)c4ccccc4F)CC3)CC2=O)c(OC)c1
InChIInChI=1S/C27H25ClFNO4/c1-3-6-17-13-19(28)24(23(14-17)34-2)25-21(31)15-27(16-22(25)32)9-11-30(12-10-27)26(33)18-7-4-5-8-20(18)29/h4-5,7-8,13-14,25H,9-12,15-16H2,1-2H3
InChIKeyWOWKETFSJYNADI-UHFFFAOYSA-N
XLogP4.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.95
LogP ≤ 54.80
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 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 155576426) is 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(Cl)c(C2C(=O)CC3(CCN(C(=O)c4ccccc4F)CC3)CC2=O)c(OC)c1.
What is the InChIKey of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is WOWKETFSJYNADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO4/c1-3-6-17-13-19(28)24(23(14-17)34-2)25-21(31)15-27(16-22(25)32)9-11-30(12-10-27)26(33)18-7-4-5-8-20(18)29/h4-5,7-8,13-14,25H,9-12,15-16H2,1-2H3.
What are the key properties of 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 481.95 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-6-methoxy-4-prop-1-ynylphenyl)-3-(2-fluorobenzoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 155576426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).