(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one

C31H30ClFN6O3 — CID 139474454

IUPAC(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one
SMILESO=C(/C=C/CN1CCC(F)CC1)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C31H30ClFN6O3/c32-24-18-22(6-9-27(24)42-19-23-4-1-2-12-34-23)37-31-29-25(35-20-36-31)7-8-26-30(29)41-17-16-39(26)28(40)5-3-13-38-14-10-21(33)11-15-38/h1-9,12,18,20-21H,10-11,13-17,19H2,(H,35,36,37)/b5-3+
InChIKeyVMLDRYHREJRQPC-HWKANZROSA-N
MW589.07 g/mol
LogP5.72
Rot. Bonds8

About (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one

(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one (PubChem CID 139474454) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one
PubChem CID139474454
Molecular FormulaC31H30ClFN6O3
Molecular Weight589.07 g/mol
Exact Mass588.21
IUPAC Name(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one
SMILESO=C(/C=C/CN1CCC(F)CC1)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21
InChIInChI=1S/C31H30ClFN6O3/c32-24-18-22(6-9-27(24)42-19-23-4-1-2-12-34-23)37-31-29-25(35-20-36-31)7-8-26-30(29)41-17-16-39(26)28(40)5-3-13-38-14-10-21(33)11-15-38/h1-9,12,18,20-21H,10-11,13-17,19H2,(H,35,36,37)/b5-3+
InChIKeyVMLDRYHREJRQPC-HWKANZROSA-N
XLogP5.72
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one (CID 139474454) is (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one is O=C(/C=C/CN1CCC(F)CC1)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21.
What is the InChIKey of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one?
The InChIKey is VMLDRYHREJRQPC-HWKANZROSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c32-24-18-22(6-9-27(24)42-19-23-4-1-2-12-34-23)37-31-29-25(35-20-36-31)7-8-26-30(29)41-17-16-39(26)28(40)5-3-13-38-14-10-21(33)11-15-38/h1-9,12,18,20-21H,10-11,13-17,19H2,(H,35,36,37)/b5-3+.
What are the key properties of (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one?
(E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one has a molecular weight of 589.07 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[10-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(4-fluoropiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 139474454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).