(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-(2-methoxyethoxy)quinazolin-6-yl]but-2-enamide

C27H29ClFN5O5 — CID 86305812

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-(2-methoxyethoxy)quinazolin-6-yl]but-2-enamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C27H29ClFN5O5/c1-36-7-8-37-23-13-21-18(27(31-16-30-21)32-17-4-5-20(29)19(28)11-17)12-22(23)33-26(35)3-2-6-34-14-24-25(15-34)39-10-9-38-24/h2-5,11-13,16,24-25H,6-10,14-15H2,1H3,(H,33,35)(H,30,31,32)/b3-2+/t24-,25+
InChIKeyXXQCAOCIBBLKTR-AYVVYZBDSA-N
MW558.01 g/mol
LogP3.79
Rot. Bonds10

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-(2-methoxyethoxy)quinazolin-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-(2-methoxyethoxy)quinazolin-6-yl]but-2-enamide (PubChem CID 86305812) has the molecular formula C27H29ClFN5O5 and a molecular weight of 558.01 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-(2-methoxyethoxy)quinazolin-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-(2-methoxyethoxy)quinazolin-6-yl]but-2-enamide
PubChem CID86305812
Molecular FormulaC27H29ClFN5O5
Molecular Weight558.01 g/mol
Exact Mass557.18
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-(2-methoxyethoxy)quinazolin-6-yl]but-2-enamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C27H29ClFN5O5/c1-36-7-8-37-23-13-21-18(27(31-16-30-21)32-17-4-5-20(29)19(28)11-17)12-22(23)33-26(35)3-2-6-34-14-24-25(15-34)39-10-9-38-24/h2-5,11-13,16,24-25H,6-10,14-15H2,1H3,(H,33,35)(H,30,31,32)/b3-2+/t24-,25+
InChIKeyXXQCAOCIBBLKTR-AYVVYZBDSA-N
XLogP3.79
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.01
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)quinazolin-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-(2-methoxyethoxy)quinazolin-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-(2-methoxyethoxy)quinazolin-6-yl]but-2-enamide (CID 86305812) 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-(2-methoxyethoxy)quinazolin-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-(2-methoxyethoxy)quinazolin-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-(2-methoxyethoxy)quinazolin-6-yl]but-2-enamide is COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1.
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-(2-methoxyethoxy)quinazolin-6-yl]but-2-enamide?
The InChIKey is XXQCAOCIBBLKTR-AYVVYZBDSA-N. The full InChI is InChI=1S/C27H29ClFN5O5/c1-36-7-8-37-23-13-21-18(27(31-16-30-21)32-17-4-5-20(29)19(28)11-17)12-22(23)33-26(35)3-2-6-34-14-24-25(15-34)39-10-9-38-24/h2-5,11-13,16,24-25H,6-10,14-15H2,1H3,(H,33,35)(H,30,31,32)/b3-2+/t24-,25+.
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-(2-methoxyethoxy)quinazolin-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-(2-methoxyethoxy)quinazolin-6-yl]but-2-enamide has a molecular weight of 558.01 g/mol, XLogP of 3.79, 10 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-(2-methoxyethoxy)quinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 86305812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).