1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C27H27FN4O3 — CID 171582324

IUPAC1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3ncnc4cc(-c5c(O)cccc5F)c5c(c34)OCCC5)CC2)C1
InChIInChI=1S/C27H27FN4O3/c1-2-22(34)32-14-27(15-32)8-10-31(11-9-27)26-24-20(29-16-30-26)13-18(17-5-4-12-35-25(17)24)23-19(28)6-3-7-21(23)33/h2-3,6-7,13,16,33H,1,4-5,8-12,14-15H2
InChIKeyAYQDRHPHJPQKJI-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.08
Rot. Bonds3

About 1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 171582324) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
PubChem CID171582324
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3ncnc4cc(-c5c(O)cccc5F)c5c(c34)OCCC5)CC2)C1
InChIInChI=1S/C27H27FN4O3/c1-2-22(34)32-14-27(15-32)8-10-31(11-9-27)26-24-20(29-16-30-26)13-18(17-5-4-12-35-25(17)24)23-19(28)6-3-7-21(23)33/h2-3,6-7,13,16,33H,1,4-5,8-12,14-15H2
InChIKeyAYQDRHPHJPQKJI-UHFFFAOYSA-N
XLogP4.08
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 171582324) is 1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3ncnc4cc(-c5c(O)cccc5F)c5c(c34)OCCC5)CC2)C1.
What is the InChIKey of 1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
The InChIKey is AYQDRHPHJPQKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-2-22(34)32-14-27(15-32)8-10-31(11-9-27)26-24-20(29-16-30-26)13-18(17-5-4-12-35-25(17)24)23-19(28)6-3-7-21(23)33/h2-3,6-7,13,16,33H,1,4-5,8-12,14-15H2.
What are the key properties of 1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?
1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 474.54 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[5-(2-fluoro-6-hydroxyphenyl)-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171582324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).