(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide

C25H24ClF2N5O4 — CID 86305719

IUPAC(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1NC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C25H24ClF2N5O4/c1-35-19-10-17-14(25(30-13-29-17)32-16-5-4-15(27)23(26)24(16)28)9-18(19)31-22(34)3-2-6-33-11-20-21(12-33)37-8-7-36-20/h2-5,9-10,13,20-21H,6-8,11-12H2,1H3,(H,31,34)(H,29,30,32)/b3-2+/t20-,21+
InChIKeyYYQSQLGNBWMYFW-YOAPFAFISA-N
MW531.95 g/mol
LogP3.91
Rot. Bonds7

About (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide

(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide (PubChem CID 86305719) has the molecular formula C25H24ClF2N5O4 and a molecular weight of 531.95 g/mol. Its IUPAC name is (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
PubChem CID86305719
Molecular FormulaC25H24ClF2N5O4
Molecular Weight531.95 g/mol
Exact Mass531.15
IUPAC Name(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1NC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C25H24ClF2N5O4/c1-35-19-10-17-14(25(30-13-29-17)32-16-5-4-15(27)23(26)24(16)28)9-18(19)31-22(34)3-2-6-33-11-20-21(12-33)37-8-7-36-20/h2-5,9-10,13,20-21H,6-8,11-12H2,1H3,(H,31,34)(H,29,30,32)/b3-2+/t20-,21+
InChIKeyYYQSQLGNBWMYFW-YOAPFAFISA-N
XLogP3.91
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.95
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide (CID 86305719) is (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1NC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1.
What is the InChIKey of (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The InChIKey is YYQSQLGNBWMYFW-YOAPFAFISA-N. The full InChI is InChI=1S/C25H24ClF2N5O4/c1-35-19-10-17-14(25(30-13-29-17)32-16-5-4-15(27)23(26)24(16)28)9-18(19)31-22(34)3-2-6-33-11-20-21(12-33)37-8-7-36-20/h2-5,9-10,13,20-21H,6-8,11-12H2,1H3,(H,31,34)(H,29,30,32)/b3-2+/t20-,21+.
What are the key properties of (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
(E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide has a molecular weight of 531.95 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 86305719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).