4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one

C26H29ClFN5O4 — CID 91395984

IUPAC4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
SMILESCCC(Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)N1CCN(C2COC(=O)C2)CC1
InChIInChI=1S/C26H29ClFN5O4/c1-3-24(33-8-6-32(7-9-33)17-11-25(34)36-14-17)37-23-12-18-21(13-22(23)35-2)29-15-30-26(18)31-16-4-5-20(28)19(27)10-16/h4-5,10,12-13,15,17,24H,3,6-9,11,14H2,1-2H3,(H,29,30,31)
InChIKeyOHWXKVAVDIKHAD-UHFFFAOYSA-N
MW530.00 g/mol
LogP4.22
Rot. Bonds8

About 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one

4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one (PubChem CID 91395984) has the molecular formula C26H29ClFN5O4 and a molecular weight of 530.00 g/mol. Its IUPAC name is 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
PubChem CID91395984
Molecular FormulaC26H29ClFN5O4
Molecular Weight530.00 g/mol
Exact Mass529.19
IUPAC Name4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
SMILESCCC(Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)N1CCN(C2COC(=O)C2)CC1
InChIInChI=1S/C26H29ClFN5O4/c1-3-24(33-8-6-32(7-9-33)17-11-25(34)36-14-17)37-23-12-18-21(13-22(23)35-2)29-15-30-26(18)31-16-4-5-20(28)19(27)10-16/h4-5,10,12-13,15,17,24H,3,6-9,11,14H2,1-2H3,(H,29,30,31)
InChIKeyOHWXKVAVDIKHAD-UHFFFAOYSA-N
XLogP4.22
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate
CID 70205822
9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
CID 90732012
4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5,5-dimethylmorpholin-2-one
CID 90988665
4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
CID 11168250
4-[1-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyloxyquinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 57131522
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
4-[1-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]-6,6-dimethylmorpholin-2-one
CID 90702530
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-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one?
The IUPAC name of 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one (CID 91395984) is 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one.
What is the SMILES notation for 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one?
The canonical SMILES for 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one is CCC(Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)N1CCN(C2COC(=O)C2)CC1.
What is the InChIKey of 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one?
The InChIKey is OHWXKVAVDIKHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O4/c1-3-24(33-8-6-32(7-9-33)17-11-25(34)36-14-17)37-23-12-18-21(13-22(23)35-2)29-15-30-26(18)31-16-4-5-20(28)19(27)10-16/h4-5,10,12-13,15,17,24H,3,6-9,11,14H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one?
4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one has a molecular weight of 530.00 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one is sourced from PubChem (CID 91395984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).