(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one

C29H27ClFN5O3 — CID 71585568

IUPAC(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIInChI=1S/C29H27ClFN5O3/c1-35(2)10-4-7-28(37)36-11-12-38-27-16-24-22(15-25(27)36)29(33-18-32-24)34-21-8-9-26(23(30)14-21)39-17-19-5-3-6-20(31)13-19/h3-9,13-16,18H,10-12,17H2,1-2H3,(H,32,33,34)/b7-4+
InChIKeyKPLGROMQFNWKJK-QPJJXVBHSA-N
MW548.02 g/mol
LogP5.59
Rot. Bonds8

About (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 71585568) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID71585568
Molecular FormulaC29H27ClFN5O3
Molecular Weight548.02 g/mol
Exact Mass547.18
IUPAC Name(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIInChI=1S/C29H27ClFN5O3/c1-35(2)10-4-7-28(37)36-11-12-38-27-16-24-22(15-25(27)36)29(33-18-32-24)34-21-8-9-26(23(30)14-21)39-17-19-5-3-6-20(31)13-19/h3-9,13-16,18H,10-12,17H2,1-2H3,(H,32,33,34)/b7-4+
InChIKeyKPLGROMQFNWKJK-QPJJXVBHSA-N
XLogP5.59
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.02
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one (CID 71585568) is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21.
What is the InChIKey of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is KPLGROMQFNWKJK-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c1-35(2)10-4-7-28(37)36-11-12-38-27-16-24-22(15-25(27)36)29(33-18-32-24)34-21-8-9-26(23(30)14-21)39-17-19-5-3-6-20(31)13-19/h3-9,13-16,18H,10-12,17H2,1-2H3,(H,32,33,34)/b7-4+.
What are the key properties of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 548.02 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 71585568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).