(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one

C25H25ClFN5O2 — CID 90322858

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C25H25ClFN5O2/c26-19-13-17(6-7-20(19)27)30-25-18-14-22-23(15-21(18)28-16-29-25)34-12-11-32(22)24(33)5-4-10-31-8-2-1-3-9-31/h4-7,13-16H,1-3,8-12H2,(H,28,29,30)/b5-4+
InChIKeyOJZOATKRUUBXBM-SNAWJCMRSA-N
MW481.96 g/mol
LogP4.93
Rot. Bonds5

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one (PubChem CID 90322858) has the molecular formula C25H25ClFN5O2 and a molecular weight of 481.96 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one
PubChem CID90322858
Molecular FormulaC25H25ClFN5O2
Molecular Weight481.96 g/mol
Exact Mass481.17
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C25H25ClFN5O2/c26-19-13-17(6-7-20(19)27)30-25-18-14-22-23(15-21(18)28-16-29-25)34-12-11-32(22)24(33)5-4-10-31-8-2-1-3-9-31/h4-7,13-16H,1-3,8-12H2,(H,28,29,30)/b5-4+
InChIKeyOJZOATKRUUBXBM-SNAWJCMRSA-N
XLogP4.93
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one (CID 90322858) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one is O=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one?
The InChIKey is OJZOATKRUUBXBM-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H25ClFN5O2/c26-19-13-17(6-7-20(19)27)30-25-18-14-22-23(15-21(18)28-16-29-25)34-12-11-32(22)24(33)5-4-10-31-8-2-1-3-9-31/h4-7,13-16H,1-3,8-12H2,(H,28,29,30)/b5-4+.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one has a molecular weight of 481.96 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 90322858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).