4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C42H32BrFN4O8 — CID 73333551

IUPAC4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)CC1
InChIInChI=1S/C42H32BrFN4O8/c1-54-37-18-31-34(45-21-46-40(31)47-33-9-3-24(43)15-32(33)44)19-38(37)55-20-22-10-12-48(13-11-22)41(51)23-2-6-27(42(52)53)30(14-23)39-28-7-4-25(49)16-35(28)56-36-17-26(50)5-8-29(36)39/h2-9,14-19,21-22,49H,10-13,20H2,1H3,(H,52,53)(H,45,46,47)
InChIKeyTXRUFKANCHSYKQ-UHFFFAOYSA-N
MW819.64 g/mol
LogP8.50
Rot. Bonds9

About 4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 73333551) has the molecular formula C42H32BrFN4O8 and a molecular weight of 819.64 g/mol. Its IUPAC name is 4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID73333551
Molecular FormulaC42H32BrFN4O8
Molecular Weight819.64 g/mol
Exact Mass818.14
IUPAC Name4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)CC1
InChIInChI=1S/C42H32BrFN4O8/c1-54-37-18-31-34(45-21-46-40(31)47-33-9-3-24(43)15-32(33)44)19-38(37)55-20-22-10-12-48(13-11-22)41(51)23-2-6-27(42(52)53)30(14-23)39-28-7-4-25(49)16-35(28)56-36-17-26(50)5-8-29(36)39/h2-9,14-19,21-22,49H,10-13,20H2,1H3,(H,52,53)(H,45,46,47)
InChIKeyTXRUFKANCHSYKQ-UHFFFAOYSA-N
XLogP8.50
TPSA164.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.64
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)amino)-6-methylisoquinolin-5-yl)quinazoline-8-carboxamide
CID 163272271
1-(4-bromo-2-fluorophenyl)-N-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-4-oxoquinoline-3-carboxamide
CID 172453408
1-(4-bromo-2-fluorophenyl)-N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-4-oxoquinoline-3-carboxamide
CID 172461991
4-[4-(4-bromoanilino)quinazolin-6-yl]-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 177656342
6-[6-hydroxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxy-N-[2-methyl-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 143083849
3-[3-Fluoro-4-[[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenoxy]benzoic acid
CID 146295095
2-(5-fluoro-2-hydroxyphenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-[(2-formylphenyl)methyl-methylamino]acetamide
CID 156082895
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]naphthalene-1-carboxamide
CID 166515157
4-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
CID 166515189
2-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
CID 166515199
3-bromo-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]benzamide
CID 166515229
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]naphthalene-2-carboxamide
CID 166515263

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 73333551) is 4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)CC1.
What is the InChIKey of 4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is TXRUFKANCHSYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32BrFN4O8/c1-54-37-18-31-34(45-21-46-40(31)47-33-9-3-24(43)15-32(33)44)19-38(37)55-20-22-10-12-48(13-11-22)41(51)23-2-6-27(42(52)53)30(14-23)39-28-7-4-25(49)16-35(28)56-36-17-26(50)5-8-29(36)39/h2-9,14-19,21-22,49H,10-13,20H2,1H3,(H,52,53)(H,45,46,47).
What are the key properties of 4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 819.64 g/mol, XLogP of 8.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 73333551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).