(E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide

C28H29ClFN5O5 — CID 86305763

IUPAC(E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide
SMILESO=C(/C=C/CN1C[C@@H]2OCCO[C@@H]2C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C28H29ClFN5O5/c29-20-10-17(3-4-21(20)30)33-28-19-11-23(24(12-22(19)31-16-32-28)40-18-5-7-37-15-18)34-27(36)2-1-6-35-13-25-26(14-35)39-9-8-38-25/h1-4,10-12,16,18,25-26H,5-9,13-15H2,(H,34,36)(H,31,32,33)/b2-1+/t18-,25-,26+/m0/s1
InChIKeyQMXMLFJONMTABH-RSOJFYCWSA-N
MW570.02 g/mol
LogP3.93
Rot. Bonds8

About (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide

(E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide (PubChem CID 86305763) has the molecular formula C28H29ClFN5O5 and a molecular weight of 570.02 g/mol. Its IUPAC name is (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide
PubChem CID86305763
Molecular FormulaC28H29ClFN5O5
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC Name(E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide
SMILESO=C(/C=C/CN1C[C@@H]2OCCO[C@@H]2C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C28H29ClFN5O5/c29-20-10-17(3-4-21(20)30)33-28-19-11-23(24(12-22(19)31-16-32-28)40-18-5-7-37-15-18)34-27(36)2-1-6-35-13-25-26(14-35)39-9-8-38-25/h1-4,10-12,16,18,25-26H,5-9,13-15H2,(H,34,36)(H,31,32,33)/b2-1+/t18-,25-,26+/m0/s1
InChIKeyQMXMLFJONMTABH-RSOJFYCWSA-N
XLogP3.93
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.02
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide (CID 86305763) is (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide is O=C(/C=C/CN1C[C@@H]2OCCO[C@@H]2C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide?
The InChIKey is QMXMLFJONMTABH-RSOJFYCWSA-N. The full InChI is InChI=1S/C28H29ClFN5O5/c29-20-10-17(3-4-21(20)30)33-28-19-11-23(24(12-22(19)31-16-32-28)40-18-5-7-37-15-18)34-27(36)2-1-6-35-13-25-26(14-35)39-9-8-38-25/h1-4,10-12,16,18,25-26H,5-9,13-15H2,(H,34,36)(H,31,32,33)/b2-1+/t18-,25-,26+/m0/s1.
What are the key properties of (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide?
(E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide has a molecular weight of 570.02 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4aS,7aR)-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]oxyquinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 86305763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).