(E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one

C30H31ClF2N4O5 — CID 157351929

About (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one

(E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one (PubChem CID 157351929) has the molecular formula C30H31ClF2N4O5 and a molecular weight of 601.05 g/mol. Its IUPAC name is (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one
• PubChem CID: 157351929
• Molecular Formula: C30H31ClF2N4O5
• Molecular Weight: 601.05 g/mol
• Exact Mass: 600.20
• IUPAC Name: (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one
• SMILES: CC1(COc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2CC(=O)/C(F)=C\CN2C[C@@H]3OCCO[C@H]3C2)COC1
• InChI: InChI=1S/C30H31ClF2N4O5/c1-30(14-39-15-30)16-42-26-11-24-20(29(35-17-34-24)36-19-2-3-22(32)21(31)10-19)8-18(26)9-25(38)23(33)4-5-37-12-27-28(13-37)41-7-6-40-27/h2-4,8,10-11,17,27-28H,5-7,9,12-16H2,1H3,(H,34,35,36)/b23-4+/t27-,28-/m0/s1
• InChIKey: BHQFZOOWGOMEQB-SBEUJPRJSA-N
• XLogP: 4.65
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.05
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one?

The IUPAC name of (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one (CID 157351929) is (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one.

What is the SMILES notation for (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one?

The canonical SMILES for (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one is CC1(COc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2CC(=O)/C(F)=C\CN2C[C@@H]3OCCO[C@H]3C2)COC1.

What is the InChIKey of (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one?

The InChIKey is BHQFZOOWGOMEQB-SBEUJPRJSA-N. The full InChI is InChI=1S/C30H31ClF2N4O5/c1-30(14-39-15-30)16-42-26-11-24-20(29(35-17-34-24)36-19-2-3-22(32)21(31)10-19)8-18(26)9-25(38)23(33)4-5-37-12-27-28(13-37)41-7-6-40-27/h2-4,8,10-11,17,27-28H,5-7,9,12-16H2,1H3,(H,34,35,36)/b23-4+/t27-,28-/m0/s1.

What are the key properties of (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one?

(E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one has a molecular weight of 601.05 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-fluoropent-3-en-2-one is sourced from PubChem (CID 157351929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).