1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol

C28H28FN5O2 — CID 162766408

IUPAC1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol
SMILESOc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(N4CCC(O)C4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C28H28FN5O2/c29-25-22(24-12-20(36)11-16-3-1-2-4-21(16)24)7-8-23-26(25)31-28(33-10-9-19(35)15-33)32-27(23)34-13-17-5-6-18(14-34)30-17/h1-4,7-8,11-12,17-19,30,35-36H,5-6,9-10,13-15H2
InChIKeyKCYSCGSQXVRXEF-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.81
Rot. Bonds3

About 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol (PubChem CID 162766408) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol
PubChem CID162766408
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol
SMILESOc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(N4CCC(O)C4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C28H28FN5O2/c29-25-22(24-12-20(36)11-16-3-1-2-4-21(16)24)7-8-23-26(25)31-28(33-10-9-19(35)15-33)32-27(23)34-13-17-5-6-18(14-34)30-17/h1-4,7-8,11-12,17-19,30,35-36H,5-6,9-10,13-15H2
InChIKeyKCYSCGSQXVRXEF-UHFFFAOYSA-N
XLogP3.81
TPSA84.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(3-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162766561
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)quinazolin-7-yl]naphthalen-2-ol
CID 162766489
1-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]-3-hydroxyazetidin-3-yl]-2-hydroxyethanone
CID 167400054
4-[2-(azetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;methanol
CID 156645490
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol
CID 162766492
2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxymethyl]propane-1,3-diol
CID 162765776
4-[2-[2-(azetidin-1-yl)ethoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162766360
4-[2-(3-amino-2,2-dimethylpropoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162765842
4-[2-(3-amino-2,2-dimethylpropoxy)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175854173
methyl 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-2,2-dimethylpropanoate
CID 162766026
4-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 165123786
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[3-[methyl(propyl)amino]propoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170117642

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol (CID 162766408) is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol is Oc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(N4CCC(O)C4)nc3c2F)c2ccccc2c1.
What is the InChIKey of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol?
The InChIKey is KCYSCGSQXVRXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2/c29-25-22(24-12-20(36)11-16-3-1-2-4-21(16)24)7-8-23-26(25)31-28(33-10-9-19(35)15-33)32-27(23)34-13-17-5-6-18(14-34)30-17/h1-4,7-8,11-12,17-19,30,35-36H,5-6,9-10,13-15H2.
What are the key properties of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol?
1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol has a molecular weight of 485.56 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 162766408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).