(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one

C33H31FN6O3 — CID 162228498

IUPAC(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one
SMILESO=C(/C=C/CN1CC2OCCOC2C1)Cc1ccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1
InChIInChI=1S/C33H31FN6O3/c34-25-4-1-3-23(13-25)18-40-30-9-7-26(16-24(30)17-37-40)38-33-28-15-22(6-8-29(28)35-21-36-33)14-27(41)5-2-10-39-19-31-32(20-39)43-12-11-42-31/h1-9,13,15-17,21,31-32H,10-12,14,18-20H2,(H,35,36,38)/b5-2+
InChIKeyZVBYXVVUYQSODZ-GORDUTHDSA-N
MW578.65 g/mol
LogP4.68
Rot. Bonds9

About (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one (PubChem CID 162228498) has the molecular formula C33H31FN6O3 and a molecular weight of 578.65 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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one
PubChem CID162228498
Molecular FormulaC33H31FN6O3
Molecular Weight578.65 g/mol
Exact Mass578.24
IUPAC Name(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one
SMILESO=C(/C=C/CN1CC2OCCOC2C1)Cc1ccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1
InChIInChI=1S/C33H31FN6O3/c34-25-4-1-3-23(13-25)18-40-30-9-7-26(16-24(30)17-37-40)38-33-28-15-22(6-8-29(28)35-21-36-33)14-27(41)5-2-10-39-19-31-32(20-39)43-12-11-42-31/h1-9,13,15-17,21,31-32H,10-12,14,18-20H2,(H,35,36,38)/b5-2+
InChIKeyZVBYXVVUYQSODZ-GORDUTHDSA-N
XLogP4.68
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 54.68
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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one with MolForge

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Related Compounds

(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
CID 71571616
tert-butyl N-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 66623664
[(E)-5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]-4-oxopent-2-enyl]-dimethyl-[[5-nitro-2-(trifluoromethyl)-3H-pyrrol-4-yl]methyl]azanium
CID 158705915
(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one
CID 148648061
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
CID 141400499
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[1-[2-(oxan-2-yloxy)ethyl]pyrrol-3-yl]quinazolin-4-amine
CID 143748646
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
CID 141400540
(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-(4-fluoro-3-methylanilino)-7-[2-(3-oxabicyclo[3.1.0]hexan-6-yl)ethynyl]quinazolin-6-yl]pent-3-en-2-one
CID 158219649
6-[5-(1-amino-2-methylsulfonylethyl)-1H-pyrrol-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
CID 141226715
(E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[7-(1,1-dioxothiolan-3-yl)oxy-4-(4-fluoro-3-methylanilino)quinazolin-6-yl]pent-3-en-2-one
CID 158219650

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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one (CID 162228498) is (E)-5-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one is O=C(/C=C/CN1CC2OCCOC2C1)Cc1ccc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2c1.
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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one?
The InChIKey is ZVBYXVVUYQSODZ-GORDUTHDSA-N. The full InChI is InChI=1S/C33H31FN6O3/c34-25-4-1-3-23(13-25)18-40-30-9-7-26(16-24(30)17-37-40)38-33-28-15-22(6-8-29(28)35-21-36-33)14-27(41)5-2-10-39-19-31-32(20-39)43-12-11-42-31/h1-9,13,15-17,21,31-32H,10-12,14,18-20H2,(H,35,36,38)/b5-2+.
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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one has a molecular weight of 578.65 g/mol, XLogP of 4.68, 9 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-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 162228498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).