1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one

C24H21ClF2N4O3 — CID 137146410

IUPAC1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)OCCN3)CC1
InChIInChI=1S/C24H21ClF2N4O3/c1-2-17(33)30-7-9-31(10-8-30)23-13-12-14(25)18(19-15(26)4-3-5-16(19)32)20(27)21(13)29-24-22(23)28-6-11-34-24/h2-5,12,28,32H,1,6-11H2
InChIKeyIEPYBBBEOUXDRS-UHFFFAOYSA-N
MW486.91 g/mol
LogP4.18
Rot. Bonds3

About 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137146410) has the molecular formula C24H21ClF2N4O3 and a molecular weight of 486.91 g/mol. Its IUPAC name is 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137146410
Molecular FormulaC24H21ClF2N4O3
Molecular Weight486.91 g/mol
Exact Mass486.13
IUPAC Name1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)OCCN3)CC1
InChIInChI=1S/C24H21ClF2N4O3/c1-2-17(33)30-7-9-31(10-8-30)23-13-12-14(25)18(19-15(26)4-3-5-16(19)32)20(27)21(13)29-24-22(23)28-6-11-34-24/h2-5,12,28,32H,1,6-11H2
InChIKeyIEPYBBBEOUXDRS-UHFFFAOYSA-N
XLogP4.18
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one (CID 137146410) is 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2c3c(nc4c(F)c(-c5c(O)cccc5F)c(Cl)cc24)OCCN3)CC1.
What is the InChIKey of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IEPYBBBEOUXDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O3/c1-2-17(33)30-7-9-31(10-8-30)23-13-12-14(25)18(19-15(26)4-3-5-16(19)32)20(27)21(13)29-24-22(23)28-6-11-34-24/h2-5,12,28,32H,1,6-11H2.
What are the key properties of 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 486.91 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-chloro-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,3-dihydro-1H-[1,4]oxazino[2,3-b]quinolin-10-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137146410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).