4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one

C27H30ClFN4O4 — CID 70204536

IUPAC4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one
SMILESCOc1nc(Nc2ccc(F)c(Cl)c2)c2cc(C3CCCC3)c(OCCN(C)C3COC(=O)C3)cc2n1
InChIInChI=1S/C27H30ClFN4O4/c1-33(18-12-25(34)37-15-18)9-10-36-24-14-23-20(13-19(24)16-5-3-4-6-16)26(32-27(31-23)35-2)30-17-7-8-22(29)21(28)11-17/h7-8,11,13-14,16,18H,3-6,9-10,12,15H2,1-2H3,(H,30,31,32)
InChIKeyIQNJVWBRIOWTNJ-UHFFFAOYSA-N
MW529.01 g/mol
LogP5.46
Rot. Bonds9

About 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one

4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one (PubChem CID 70204536) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one.

Molecular Properties

Compound Name4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one
PubChem CID70204536
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Name4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one
SMILESCOc1nc(Nc2ccc(F)c(Cl)c2)c2cc(C3CCCC3)c(OCCN(C)C3COC(=O)C3)cc2n1
InChIInChI=1S/C27H30ClFN4O4/c1-33(18-12-25(34)37-15-18)9-10-36-24-14-23-20(13-19(24)16-5-3-4-6-16)26(32-27(31-23)35-2)30-17-7-8-22(29)21(28)11-17/h7-8,11,13-14,16,18H,3-6,9-10,12,15H2,1-2H3,(H,30,31,32)
InChIKeyIQNJVWBRIOWTNJ-UHFFFAOYSA-N
XLogP5.46
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one with MolForge

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Related Compounds

4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one
CID 18762732
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
2-(azetidin-3-yl)-4-N-(3-chloro-4-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 122422251
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
CID 11168250
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
N-(3-chloro-4-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-iodoquinazolin-4-amine
CID 147828198
4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
CID 91395984
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one
CID 18762739
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one?
The IUPAC name of 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one (CID 70204536) is 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one.
What is the SMILES notation for 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one?
The canonical SMILES for 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one is COc1nc(Nc2ccc(F)c(Cl)c2)c2cc(C3CCCC3)c(OCCN(C)C3COC(=O)C3)cc2n1.
What is the InChIKey of 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one?
The InChIKey is IQNJVWBRIOWTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-33(18-12-25(34)37-15-18)9-10-36-24-14-23-20(13-19(24)16-5-3-4-6-16)26(32-27(31-23)35-2)30-17-7-8-22(29)21(28)11-17/h7-8,11,13-14,16,18H,3-6,9-10,12,15H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one?
4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one has a molecular weight of 529.01 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one is sourced from PubChem (CID 70204536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).