(Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one

C31H34F2N4O5 — CID 160819476

About (Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one

(Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one (PubChem CID 160819476) has the molecular formula C31H34F2N4O5 and a molecular weight of 580.63 g/mol. Its IUPAC name is (Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one
• PubChem CID: 160819476
• Molecular Formula: C31H34F2N4O5
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.25
• IUPAC Name: (Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one
• SMILES: Cc1cc(Nc2ncnc3cc(OCC4(C)COC4)c(CC(=O)/C(F)=C/CN4C[C@@H]5OCCO[C@H]5C4)cc23)ccc1F
• InChI: InChI=1S/C31H34F2N4O5/c1-19-9-21(3-4-23(19)32)36-30-22-10-20(27(12-25(22)34-18-35-30)42-17-31(2)15-39-16-31)11-26(38)24(33)5-6-37-13-28-29(14-37)41-8-7-40-28/h3-5,9-10,12,18,28-29H,6-8,11,13-17H2,1-2H3,(H,34,35,36)/b24-5-/t28-,29-/m0/s1
• InChIKey: GBTBLODWSYRZHO-DNPLVOFXSA-N
• XLogP: 4.30
• 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	580.63
LogP ≤ 5	4.30
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 (Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one?

The IUPAC name of (Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one (CID 160819476) is (Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one.

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

The canonical SMILES for (Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one is Cc1cc(Nc2ncnc3cc(OCC4(C)COC4)c(CC(=O)/C(F)=C/CN4C[C@@H]5OCCO[C@H]5C4)cc23)ccc1F.

What is the InChIKey of (Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one?

The InChIKey is GBTBLODWSYRZHO-DNPLVOFXSA-N. The full InChI is InChI=1S/C31H34F2N4O5/c1-19-9-21(3-4-23(19)32)36-30-22-10-20(27(12-25(22)34-18-35-30)42-17-31(2)15-39-16-31)11-26(38)24(33)5-6-37-13-28-29(14-37)41-8-7-40-28/h3-5,9-10,12,18,28-29H,6-8,11,13-17H2,1-2H3,(H,34,35,36)/b24-5-/t28-,29-/m0/s1.

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

(Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one has a molecular weight of 580.63 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-3-fluoro-1-[4-(4-fluoro-3-methylanilino)-7-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 160819476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).