1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one

C26H24ClFN4O2 — CID 135188362

IUPAC1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H24ClFN4O2/c1-2-5-22(34)31-8-10-32(11-9-31)26-20-14-21(27)23(24(28)25(20)29-15-30-26)19-13-17(33)12-16-6-3-4-7-18(16)19/h3-4,6-7,12-15,33H,2,5,8-11H2,1H3
InChIKeyNDECJJXBLDTOHS-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.40
Rot. Bonds4

About 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one

1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 135188362) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID135188362
Molecular FormulaC26H24ClFN4O2
Molecular Weight478.96 g/mol
Exact Mass478.16
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C26H24ClFN4O2/c1-2-5-22(34)31-8-10-32(11-9-31)26-20-14-21(27)23(24(28)25(20)29-15-30-26)19-13-17(33)12-16-6-3-4-7-18(16)19/h3-4,6-7,12-15,33H,2,5,8-11H2,1H3
InChIKeyNDECJJXBLDTOHS-UHFFFAOYSA-N
XLogP5.40
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one (CID 135188362) is 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is NDECJJXBLDTOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c1-2-5-22(34)31-8-10-32(11-9-31)26-20-14-21(27)23(24(28)25(20)29-15-30-26)19-13-17(33)12-16-6-3-4-7-18(16)19/h3-4,6-7,12-15,33H,2,5,8-11H2,1H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one?
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 478.96 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 135188362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).