(Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one

C31H31ClF2N4O5 — CID 147420592

IUPAC(Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one
SMILESO=C(Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2COCC21)/C(F)=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C31H31ClF2N4O5/c32-23-9-18(1-2-24(23)33)37-31-19-7-17(8-27(39)25(34)3-4-38-11-29-30(12-38)42-6-5-41-29)28(10-26(19)35-16-36-31)43-15-22-20-13-40-14-21(20)22/h1-3,7,9-10,16,20-22,29-30H,4-6,8,11-15H2,(H,35,36,37)/b25-3-/t20?,21?,22?,29-,30+
InChIKeyDSKCDPAPKCLIDZ-PMOCZFMOSA-N
MW613.06 g/mol
LogP4.50
Rot. Bonds10

About (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one

(Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one (PubChem CID 147420592) has the molecular formula C31H31ClF2N4O5 and a molecular weight of 613.06 g/mol. Its IUPAC name is (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one.

Molecular Properties

Compound Name(Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one
PubChem CID147420592
Molecular FormulaC31H31ClF2N4O5
Molecular Weight613.06 g/mol
Exact Mass612.20
IUPAC Name(Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one
SMILESO=C(Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2COCC21)/C(F)=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C31H31ClF2N4O5/c32-23-9-18(1-2-24(23)33)37-31-19-7-17(8-27(39)25(34)3-4-38-11-29-30(12-38)42-6-5-41-29)28(10-26(19)35-16-36-31)43-15-22-20-13-40-14-21(20)22/h1-3,7,9-10,16,20-22,29-30H,4-6,8,11-15H2,(H,35,36,37)/b25-3-/t20?,21?,22?,29-,30+
InChIKeyDSKCDPAPKCLIDZ-PMOCZFMOSA-N
XLogP4.50
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.06
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-Chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-morpholin-4-ylmethanone
CID 122192384
(E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-(((S)-tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-((4aR,7aS)-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6(3H)-yl)but-2-enamide
CID 86305763
(E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-(2-methoxyethoxy)quinazolin-6-yl)-4-((4aR,7aS)-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6(3H)-yl)but-2-enamide
CID 86305812
(E)-N-(4-((3-chloro-4-fluorophenyl)amino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl)-4-((4aR,7aS)-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6(3H)-yl)but-2-enamide
CID 117685121
US9556191, example 3
CID 117685126
2-[4-(3-Chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 17832940
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(4-morpholin-4-ylbutyl)quinazolin-4-amine
CID 44470171
5-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-4-oxopentanamide
CID 58172528
9-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172567
7-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-N-hydroxy-6-oxoheptanamide
CID 58172577
1-[4-(3-Chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-7-hydroxyheptane-2,6-dione
CID 58172613
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
CID 58300537

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one?
The IUPAC name of (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one (CID 147420592) is (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one.
What is the SMILES notation for (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one?
The canonical SMILES for (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one is O=C(Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2COCC21)/C(F)=C/CN1C[C@@H]2OCCO[C@@H]2C1.
What is the InChIKey of (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one?
The InChIKey is DSKCDPAPKCLIDZ-PMOCZFMOSA-N. The full InChI is InChI=1S/C31H31ClF2N4O5/c32-23-9-18(1-2-24(23)33)37-31-19-7-17(8-27(39)25(34)3-4-38-11-29-30(12-38)42-6-5-41-29)28(10-26(19)35-16-36-31)43-15-22-20-13-40-14-21(20)22/h1-3,7,9-10,16,20-22,29-30H,4-6,8,11-15H2,(H,35,36,37)/b25-3-/t20?,21?,22?,29-,30+.
What are the key properties of (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one?
(Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one has a molecular weight of 613.06 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-3-fluoropent-3-en-2-one is sourced from PubChem (CID 147420592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).