7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol

C20H17ClFN3O4 — CID 70801633

IUPAC7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol
SMILESOc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC1COC2CCOC21
InChIInChI=1S/C20H17ClFN3O4/c21-11-2-1-3-12(18(11)22)25-20-10-6-14(26)16(7-13(10)23-9-24-20)29-17-8-28-15-4-5-27-19(15)17/h1-3,6-7,9,15,17,19,26H,4-5,8H2,(H,23,24,25)
InChIKeyUXMCLOVFGLJGSJ-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.81
Rot. Bonds4

About 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol

7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol (PubChem CID 70801633) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol.

Molecular Properties

Compound Name7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol
PubChem CID70801633
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol
SMILESOc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC1COC2CCOC21
InChIInChI=1S/C20H17ClFN3O4/c21-11-2-1-3-12(18(11)22)25-20-10-6-14(26)16(7-13(10)23-9-24-20)29-17-8-28-15-4-5-27-19(15)17/h1-3,6-7,9,15,17,19,26H,4-5,8H2,(H,23,24,25)
InChIKeyUXMCLOVFGLJGSJ-UHFFFAOYSA-N
XLogP3.81
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol with MolForge

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Launch Full Analysis

Related Compounds

7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-(2,4-dichloroanilino)quinazolin-6-ol
CID 70795228
7-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-(4-bromo-3-chloroanilino)quinazolin-6-ol
CID 70795175
N-(3-chloro-2-fluorophenyl)-6,7-bis(oxolan-3-yloxy)quinazolin-4-amine
CID 24743956
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexane;methylcyclohexane
CID 143731396
N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 163197476
N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 75201808
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
7-[[(3aS,6aR)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-N-(2,3-difluorophenyl)-6-methoxyquinazolin-4-amine
CID 58617000
[4-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 68908329
4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-ol;hexan-3-ol;methylcyclohexane
CID 143731387
N-(3-chloro-2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 138513770
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol?
The IUPAC name of 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol (CID 70801633) is 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol.
What is the SMILES notation for 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol?
The canonical SMILES for 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol is Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC1COC2CCOC21.
What is the InChIKey of 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol?
The InChIKey is UXMCLOVFGLJGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c21-11-2-1-3-12(18(11)22)25-20-10-6-14(26)16(7-13(10)23-9-24-20)29-17-8-28-15-4-5-27-19(15)17/h1-3,6-7,9,15,17,19,26H,4-5,8H2,(H,23,24,25).
What are the key properties of 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol?
7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol has a molecular weight of 417.82 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol is sourced from PubChem (CID 70801633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).