4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

C29H28ClFN4O2 — CID 170087581

IUPAC4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC4CCCC4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C29H28ClFN4O2/c30-24-13-23-27(26(31)25(24)22-12-19(36)11-16-5-1-4-8-21(16)22)33-29(37-20-6-2-3-7-20)34-28(23)35-14-17-9-10-18(15-35)32-17/h1,4-5,8,11-13,17-18,20,32,36H,2-3,6-7,9-10,14-15H2
InChIKeyOHRZHKAQXCKTQB-UHFFFAOYSA-N
MW519.02 g/mol
LogP6.21
Rot. Bonds4

About 4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (PubChem CID 170087581) has the molecular formula C29H28ClFN4O2 and a molecular weight of 519.02 g/mol. Its IUPAC name is 4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
PubChem CID170087581
Molecular FormulaC29H28ClFN4O2
Molecular Weight519.02 g/mol
Exact Mass518.19
IUPAC Name4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC4CCCC4)nc3c2F)c2ccccc2c1
InChIInChI=1S/C29H28ClFN4O2/c30-24-13-23-27(26(31)25(24)22-12-19(36)11-16-5-1-4-8-21(16)22)33-29(37-20-6-2-3-7-20)34-28(23)35-14-17-9-10-18(15-35)32-17/h1,4-5,8,11-13,17-18,20,32,36H,2-3,6-7,9-10,14-15H2
InChIKeyOHRZHKAQXCKTQB-UHFFFAOYSA-N
XLogP6.21
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-7-yl]naphthalen-2-ol
CID 175854312
4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175961417
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
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[6-(dimethylamino)hexoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170087473
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-(dimethylamino)-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170386808
1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol
CID 165123936
4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]quinazolin-7-yl]naphthalen-2-ol
CID 175961530
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[methyl(propyl)amino]ethoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170387180
4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 165123765
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[1-(dimethylamino)cyclobutyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170118139
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(1S)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 166080566

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol (CID 170087581) is 4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is Oc1cc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC4CCCC4)nc3c2F)c2ccccc2c1.
What is the InChIKey of 4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
The InChIKey is OHRZHKAQXCKTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O2/c30-24-13-23-27(26(31)25(24)22-12-19(36)11-16-5-1-4-8-21(16)22)33-29(37-20-6-2-3-7-20)34-28(23)35-14-17-9-10-18(15-35)32-17/h1,4-5,8,11-13,17-18,20,32,36H,2-3,6-7,9-10,14-15H2.
What are the key properties of 4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol?
4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 519.02 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-cyclopentyloxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170087581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).