1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one

C27H30ClF2N5O4 — CID 137181414

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H30ClF2N5O4/c1-2-21(37)34-6-8-35(9-7-34)26-17-16-18(28)22(23-19(29)4-3-5-20(23)36)24(30)25(17)31-27(32-26)39-15-12-33-10-13-38-14-11-33/h3-5,16,36H,2,6-15H2,1H3
InChIKeyZDQNDNYCZYIHNI-UHFFFAOYSA-N
MW562.02 g/mol
LogP3.70
Rot. Bonds7

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 137181414) has the molecular formula C27H30ClF2N5O4 and a molecular weight of 562.02 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID137181414
Molecular FormulaC27H30ClF2N5O4
Molecular Weight562.02 g/mol
Exact Mass561.20
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H30ClF2N5O4/c1-2-21(37)34-6-8-35(9-7-34)26-17-16-18(28)22(23-19(29)4-3-5-20(23)36)24(30)25(17)31-27(32-26)39-15-12-33-10-13-38-14-11-33/h3-5,16,36H,2,6-15H2,1H3
InChIKeyZDQNDNYCZYIHNI-UHFFFAOYSA-N
XLogP3.70
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.02
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 137181414) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(OCCN3CCOCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is ZDQNDNYCZYIHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N5O4/c1-2-21(37)34-6-8-35(9-7-34)26-17-16-18(28)22(23-19(29)4-3-5-20(23)36)24(30)25(17)31-27(32-26)39-15-12-33-10-13-38-14-11-33/h3-5,16,36H,2,6-15H2,1H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 562.02 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 137181414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).