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

C31H29ClFN5O4 — CID 78122170

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

1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 78122170) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
• PubChem CID: 78122170
• Molecular Formula: C31H29ClFN5O4
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.19
• IUPAC Name: 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
• SMILES: O=C(C=CCN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
• InChI: InChI=1S/C31H29ClFN5O4/c32-25-16-23(6-7-28(25)42-19-21-3-1-4-22(33)15-21)36-31-24-17-27-29(18-26(24)34-20-35-31)41-14-11-38(27)30(39)5-2-8-37-9-12-40-13-10-37/h1-7,15-18,20H,8-14,19H2,(H,34,35,36)
• InChIKey: LSCYWBZWOOITKQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one?

The IUPAC name of 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one (CID 78122170) is 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one.

What is the SMILES notation for 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one?

The canonical SMILES for 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one is O=C(C=CCN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21.

What is the InChIKey of 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one?

The InChIKey is LSCYWBZWOOITKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c32-25-16-23(6-7-28(25)42-19-21-3-1-4-22(33)15-21)36-31-24-17-27-29(18-26(24)34-20-35-31)41-14-11-38(27)30(39)5-2-8-37-9-12-40-13-10-37/h1-7,15-18,20H,8-14,19H2,(H,34,35,36).

What are the key properties of 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one?

1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 590.06 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 78122170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).