(E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide

C29H31ClFN5O5 — CID 86305766

About (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide

(E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide (PubChem CID 86305766) has the molecular formula C29H31ClFN5O5 and a molecular weight of 584.05 g/mol. Its IUPAC name is (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide
• PubChem CID: 86305766
• Molecular Formula: C29H31ClFN5O5
• Molecular Weight: 584.05 g/mol
• Exact Mass: 583.20
• IUPAC Name: (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide
• SMILES: O=C(/C=C/CN1C[C@@H]2OCCO[C@H]2C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@H]1CCOC1
• InChI: InChI=1S/C29H31ClFN5O5/c30-21-10-19(3-4-22(21)31)34-29-20-11-24(25(12-23(20)32-17-33-29)41-16-18-5-7-38-15-18)35-28(37)2-1-6-36-13-26-27(14-36)40-9-8-39-26/h1-4,10-12,17-18,26-27H,5-9,13-16H2,(H,35,37)(H,32,33,34)/b2-1+/t18-,26-,27-/m0/s1
• InChIKey: KJQHUWHUFMFWCC-OHPCTPIOSA-N
• XLogP: 4.18
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.05
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide (CID 86305766) is (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide is O=C(/C=C/CN1C[C@@H]2OCCO[C@H]2C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@H]1CCOC1.

What is the InChIKey of (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide?

The InChIKey is KJQHUWHUFMFWCC-OHPCTPIOSA-N. The full InChI is InChI=1S/C29H31ClFN5O5/c30-21-10-19(3-4-22(21)31)34-29-20-11-24(25(12-23(20)32-17-33-29)41-16-18-5-7-38-15-18)35-28(37)2-1-6-36-13-26-27(14-36)40-9-8-39-26/h1-4,10-12,17-18,26-27H,5-9,13-16H2,(H,35,37)(H,32,33,34)/b2-1+/t18-,26-,27-/m0/s1.

What are the key properties of (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide?

(E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide has a molecular weight of 584.05 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 86305766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).