1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one

C20H16F2N4O2 — CID 155682697

IUPAC1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2c1ccc1ncnc(NCc3cc(F)ccc3F)c21
InChIInChI=1S/C20H16F2N4O2/c1-2-17(27)26-7-8-28-19-16(26)6-5-15-18(19)20(25-11-24-15)23-10-12-9-13(21)3-4-14(12)22/h2-6,9,11H,1,7-8,10H2,(H,23,24,25)
InChIKeyLDCNRENRHFLCSX-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.43
Rot. Bonds4

About 1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one

1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 155682697) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
PubChem CID155682697
Molecular FormulaC20H16F2N4O2
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2c1ccc1ncnc(NCc3cc(F)ccc3F)c21
InChIInChI=1S/C20H16F2N4O2/c1-2-17(27)26-7-8-28-19-16(26)6-5-15-18(19)20(25-11-24-15)23-10-12-9-13(21)3-4-14(12)22/h2-6,9,11H,1,7-8,10H2,(H,23,24,25)
InChIKeyLDCNRENRHFLCSX-UHFFFAOYSA-N
XLogP3.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[10-(benzylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682597
1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682686
1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682677
1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155756009
(E)-1-[10-(3-chloro-4-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 155682630
(E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one
CID 155682617
1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155755932
(E)-4-(dimethylamino)-1-[10-[4-[(2-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755986
1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one
CID 155682701
(E)-1-[10-(3-chloro-2-fluoroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 156693106
(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755920
N-[(2,5-difluorophenyl)methyl]quinazolin-4-amine
CID 63373228

Frequently Asked Questions

What is the IUPAC name of 1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (CID 155682697) is 1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2c1ccc1ncnc(NCc3cc(F)ccc3F)c21.
What is the InChIKey of 1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The InChIKey is LDCNRENRHFLCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2/c1-2-17(27)26-7-8-28-19-16(26)6-5-15-18(19)20(25-11-24-15)23-10-12-9-13(21)3-4-14(12)22/h2-6,9,11H,1,7-8,10H2,(H,23,24,25).
What are the key properties of 1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 382.37 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155682697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).