1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone

C22H20BrF2N5O4 — CID 69307447

IUPAC1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(COc2cc3ncnc(Nc4c(F)cc(Br)cc4F)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H20BrF2N5O4/c1-12(31)29-4-2-13(3-5-29)10-34-20-9-18-15(8-19(20)30(32)33)22(27-11-26-18)28-21-16(24)6-14(23)7-17(21)25/h6-9,11,13H,2-5,10H2,1H3,(H,26,27,28)
InChIKeyUFALEIGTPLQFSY-UHFFFAOYSA-N
MW536.33 g/mol
LogP4.96
Rot. Bonds6

About 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone

1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 69307447) has the molecular formula C22H20BrF2N5O4 and a molecular weight of 536.33 g/mol. Its IUPAC name is 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
PubChem CID69307447
Molecular FormulaC22H20BrF2N5O4
Molecular Weight536.33 g/mol
Exact Mass535.07
IUPAC Name1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(COc2cc3ncnc(Nc4c(F)cc(Br)cc4F)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H20BrF2N5O4/c1-12(31)29-4-2-13(3-5-29)10-34-20-9-18-15(8-19(20)30(32)33)22(27-11-26-18)28-21-16(24)6-14(23)7-17(21)25/h6-9,11,13H,2-5,10H2,1H3,(H,26,27,28)
InChIKeyUFALEIGTPLQFSY-UHFFFAOYSA-N
XLogP4.96
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.33
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69101080
tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate
CID 22270179
N-[(2S)-1-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxypropan-2-yl]acetamide
CID 69101001
2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylcarbamic acid
CID 69100575
7-(2-aminoethoxy)-N-(4-bromo-2-fluorophenyl)-6-nitroquinazolin-4-amine
CID 87694366
2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
CID 11215409
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 158046171
N-[2-[6-amino-4-(4-bromo-2,6-difluoroanilino)quinazolin-7-yl]oxyethyl]acetamide
CID 69100418
[4-[2-[4-(4-bromo-2-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethylamino]-4-oxobutan-2-yl]carbamic acid
CID 69109301
N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
CID 126690002
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 11156323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone (CID 69307447) is 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(COc2cc3ncnc(Nc4c(F)cc(Br)cc4F)c3cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is UFALEIGTPLQFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2N5O4/c1-12(31)29-4-2-13(3-5-29)10-34-20-9-18-15(8-19(20)30(32)33)22(27-11-26-18)28-21-16(24)6-14(23)7-17(21)25/h6-9,11,13H,2-5,10H2,1H3,(H,26,27,28).
What are the key properties of 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone?
1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 536.33 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-bromo-2,6-difluoroanilino)-6-nitroquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 69307447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).