(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one

C31H29ClN8O3 — CID 139474195

IUPAC(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCCCC1)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c21
InChIInChI=1S/C31H29ClN8O3/c32-23-17-21(6-9-26(23)43-22-10-14-40-27(18-22)34-20-36-40)37-31-29-24(33-19-35-31)7-8-25-30(29)42-16-15-39(25)28(41)5-4-13-38-11-2-1-3-12-38/h4-10,14,17-20H,1-3,11-13,15-16H2,(H,33,35,37)/b5-4+
InChIKeyIGQFHTNUNBWONR-SNAWJCMRSA-N
MW597.08 g/mol
LogP5.63
Rot. Bonds7

About (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one

(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one (PubChem CID 139474195) has the molecular formula C31H29ClN8O3 and a molecular weight of 597.08 g/mol. Its IUPAC name is (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
PubChem CID139474195
Molecular FormulaC31H29ClN8O3
Molecular Weight597.08 g/mol
Exact Mass596.21
IUPAC Name(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
SMILESO=C(/C=C/CN1CCCCC1)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c21
InChIInChI=1S/C31H29ClN8O3/c32-23-17-21(6-9-26(23)43-22-10-14-40-27(18-22)34-20-36-40)37-31-29-24(33-19-35-31)7-8-25-30(29)42-16-15-39(25)28(41)5-4-13-38-11-2-1-3-12-38/h4-10,14,17-20H,1-3,11-13,15-16H2,(H,33,35,37)/b5-4+
InChIKeyIGQFHTNUNBWONR-SNAWJCMRSA-N
XLogP5.63
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.08
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one (CID 139474195) is (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one is O=C(/C=C/CN1CCCCC1)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(Cl)c3)c21.
What is the InChIKey of (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one?
The InChIKey is IGQFHTNUNBWONR-SNAWJCMRSA-N. The full InChI is InChI=1S/C31H29ClN8O3/c32-23-17-21(6-9-26(23)43-22-10-14-40-27(18-22)34-20-36-40)37-31-29-24(33-19-35-31)7-8-25-30(29)42-16-15-39(25)28(41)5-4-13-38-11-2-1-3-12-38/h4-10,14,17-20H,1-3,11-13,15-16H2,(H,33,35,37)/b5-4+.
What are the key properties of (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one?
(E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one has a molecular weight of 597.08 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[10-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 139474195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).