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

C31H29ClFN5O3 — CID 78322298

About (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-pyrrolidin-1-ylbut-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-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 78322298) has the molecular formula C31H29ClFN5O3 and a molecular weight of 574.06 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-pyrrolidin-1-ylbut-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-pyrrolidin-1-ylbut-2-en-1-one
• PubChem CID: 78322298
• Molecular Formula: C31H29ClFN5O3
• Molecular Weight: 574.06 g/mol
• Exact Mass: 573.19
• IUPAC Name: (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
• SMILES: O=C(/C=C/CN1CCCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
• InChI: InChI=1S/C31H29ClFN5O3/c32-25-16-23(8-9-28(25)41-19-21-5-3-6-22(33)15-21)36-31-24-17-27-29(18-26(24)34-20-35-31)40-14-13-38(27)30(39)7-4-12-37-10-1-2-11-37/h3-9,15-18,20H,1-2,10-14,19H2,(H,34,35,36)/b7-4+
• InChIKey: ZZCPVBCYUULJEG-QPJJXVBHSA-N
• XLogP: 6.12
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.06
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-pyrrolidin-1-ylbut-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-pyrrolidin-1-ylbut-2-en-1-one (CID 78322298) is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-pyrrolidin-1-ylbut-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-pyrrolidin-1-ylbut-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-pyrrolidin-1-ylbut-2-en-1-one is O=C(/C=C/CN1CCCC1)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-pyrrolidin-1-ylbut-2-en-1-one?

The InChIKey is ZZCPVBCYUULJEG-QPJJXVBHSA-N. The full InChI is InChI=1S/C31H29ClFN5O3/c32-25-16-23(8-9-28(25)41-19-21-5-3-6-22(33)15-21)36-31-24-17-27-29(18-26(24)34-20-35-31)40-14-13-38(27)30(39)7-4-12-37-10-1-2-11-37/h3-9,15-18,20H,1-2,10-14,19H2,(H,34,35,36)/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-pyrrolidin-1-ylbut-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-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 574.06 g/mol, XLogP of 6.12, 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-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 78322298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).