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

C30H32FN5O — CID 162766492

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(CCN4CCCC4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C30H32FN5O/c31-28-24(26-16-22(37)15-19-5-1-2-6-23(19)26)9-10-25-29(28)33-27(11-14-35-12-3-4-13-35)34-30(25)36-17-20-7-8-21(18-36)32-20/h1-2,5-6,9-10,15-16,20-21,32,37H,3-4,7-8,11-14,17-18H2
InChIKeyLGHKWGQOMRCHDV-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.87
Rot. Bonds5

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol (PubChem CID 162766492) has the molecular formula C30H32FN5O and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol
PubChem CID162766492
Molecular FormulaC30H32FN5O
Molecular Weight497.62 g/mol
Exact Mass497.26
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(CCN4CCCC4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C30H32FN5O/c31-28-24(26-16-22(37)15-19-5-1-2-6-23(19)26)9-10-25-29(28)33-27(11-14-35-12-3-4-13-35)34-30(25)36-17-20-7-8-21(18-36)32-20/h1-2,5-6,9-10,15-16,20-21,32,37H,3-4,7-8,11-14,17-18H2
InChIKeyLGHKWGQOMRCHDV-UHFFFAOYSA-N
XLogP4.87
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-aminoazetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 162766561
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
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-[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
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 167168745
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
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
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-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 175961507
CID 174006328
CID 174006328
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 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) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol is Oc1cc(-c2ccc3c(N4CC5CCC(C4)N5)nc(CCN4CCCC4)nc3c2F)c2ccccc2c1.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol?
The InChIKey is LGHKWGQOMRCHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O/c31-28-24(26-16-22(37)15-19-5-1-2-6-23(19)26)9-10-25-29(28)33-27(11-14-35-12-3-4-13-35)34-30(25)36-17-20-7-8-21(18-36)32-20/h1-2,5-6,9-10,15-16,20-21,32,37H,3-4,7-8,11-14,17-18H2.
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol?
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol has a molecular weight of 497.62 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2-pyrrolidin-1-ylethyl)quinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 162766492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).