(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one

C34H34ClFN4O5 — CID 147828769

IUPAC(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one
SMILESCCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1CC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C34H34ClFN4O5/c1-2-42-31-17-29-27(15-23(31)14-26(41)7-4-10-40-18-32-33(19-40)44-12-11-43-32)34(38-21-37-29)39-25-8-9-30(28(35)16-25)45-20-22-5-3-6-24(36)13-22/h3-9,13,15-17,21,32-33H,2,10-12,14,18-20H2,1H3,(H,37,38,39)/b7-4+/t32-,33+
InChIKeyHQRHQZHWJOMSKE-QMDKTHDJSA-N
MW633.12 g/mol
LogP5.91
Rot. Bonds12

About (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one

(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one (PubChem CID 147828769) has the molecular formula C34H34ClFN4O5 and a molecular weight of 633.12 g/mol. Its IUPAC name is (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one
PubChem CID147828769
Molecular FormulaC34H34ClFN4O5
Molecular Weight633.12 g/mol
Exact Mass632.22
IUPAC Name(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one
SMILESCCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1CC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C34H34ClFN4O5/c1-2-42-31-17-29-27(15-23(31)14-26(41)7-4-10-40-18-32-33(19-40)44-12-11-43-32)34(38-21-37-29)39-25-8-9-30(28(35)16-25)45-20-22-5-3-6-24(36)13-22/h3-9,13,15-17,21,32-33H,2,10-12,14,18-20H2,1H3,(H,37,38,39)/b7-4+/t32-,33+
InChIKeyHQRHQZHWJOMSKE-QMDKTHDJSA-N
XLogP5.91
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.12
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one with MolForge

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Related Compounds

N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-6-(5-((benzyl(2-(methylsulfonyl)ethyl)amino)methyl)furan-2-yl)quinazolin-4-amine
CID 9874613
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-6-(5-(((2-(methylsulfonyl)ethyl)(propyl)amino)methyl)furan-2-yl)quinazolin-4-amine
CID 9960734
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10152238
(2R,4R)-1-((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)-4-methoxypyrrolidine-2-carboxamide
CID 44410869
3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino]quinazolin-6-yl}furan-2-yl)-N-hydroxy-acrylamideHydrochlorideMonohydrate
CID 49855568
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
CID 66556966
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(dimethylamino)but-2-en-1-one
CID 71585568
[3-[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 71663506
[3-[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
CID 71663680
[4-[4-[3-Chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]-piperidin-1-ylmethanone
CID 71663681
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(diethylamino)but-2-en-1-one
CID 78322295
(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 78322298

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one (CID 147828769) is (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one is CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1CC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1.
What is the InChIKey of (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one?
The InChIKey is HQRHQZHWJOMSKE-QMDKTHDJSA-N. The full InChI is InChI=1S/C34H34ClFN4O5/c1-2-42-31-17-29-27(15-23(31)14-26(41)7-4-10-40-18-32-33(19-40)44-12-11-43-32)34(38-21-37-29)39-25-8-9-30(28(35)16-25)45-20-22-5-3-6-24(36)13-22/h3-9,13,15-17,21,32-33H,2,10-12,14,18-20H2,1H3,(H,37,38,39)/b7-4+/t32-,33+.
What are the key properties of (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one?
(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one has a molecular weight of 633.12 g/mol, XLogP of 5.91, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-ethoxyquinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 147828769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).