(E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one

C33H32ClFN4O5 — CID 157470189

IUPAC(E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one
SMILESCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CC2OCCOC2C1
InChIInChI=1S/C33H32ClFN4O5/c1-41-30-16-28-26(14-22(30)13-25(40)6-3-9-39-17-31-32(18-39)43-11-10-42-31)33(37-20-36-28)38-24-7-8-29(27(34)15-24)44-19-21-4-2-5-23(35)12-21/h2-8,12,14-16,20,31-32H,9-11,13,17-19H2,1H3,(H,36,37,38)/b6-3+
InChIKeyBUYDADQERGTHHZ-ZZXKWVIFSA-N
MW619.09 g/mol
LogP5.52
Rot. Bonds11

About (E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one

(E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one (PubChem CID 157470189) has the molecular formula C33H32ClFN4O5 and a molecular weight of 619.09 g/mol. Its IUPAC name is (E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one
PubChem CID157470189
Molecular FormulaC33H32ClFN4O5
Molecular Weight619.09 g/mol
Exact Mass618.20
IUPAC Name(E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one
SMILESCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CC2OCCOC2C1
InChIInChI=1S/C33H32ClFN4O5/c1-41-30-16-28-26(14-22(30)13-25(40)6-3-9-39-17-31-32(18-39)43-11-10-42-31)33(37-20-36-28)38-24-7-8-29(27(34)15-24)44-19-21-4-2-5-23(35)12-21/h2-8,12,14-16,20,31-32H,9-11,13,17-19H2,1H3,(H,36,37,38)/b6-3+
InChIKeyBUYDADQERGTHHZ-ZZXKWVIFSA-N
XLogP5.52
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.09
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-5-(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-methoxyquinazolin-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-(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-methoxyquinazolin-6-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one (CID 157470189) is (E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CC2OCCOC2C1.
What is the InChIKey of (E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one?
The InChIKey is BUYDADQERGTHHZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C33H32ClFN4O5/c1-41-30-16-28-26(14-22(30)13-25(40)6-3-9-39-17-31-32(18-39)43-11-10-42-31)33(37-20-36-28)38-24-7-8-29(27(34)15-24)44-19-21-4-2-5-23(35)12-21/h2-8,12,14-16,20,31-32H,9-11,13,17-19H2,1H3,(H,36,37,38)/b6-3+.
What are the key properties of (E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one?
(E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one has a molecular weight of 619.09 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(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-methoxyquinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 157470189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).