7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid

C30H30FN5O4 — CID 141400532

IUPAC7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid
SMILESCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2cc1OCCCCCCC(=O)O
InChIInChI=1S/C30H30FN5O4/c1-39-27-16-25-24(15-28(27)40-12-5-3-2-4-9-29(37)38)30(33-19-32-25)35-23-10-11-26-21(14-23)17-34-36(26)18-20-7-6-8-22(31)13-20/h6-8,10-11,13-17,19H,2-5,9,12,18H2,1H3,(H,37,38)(H,32,33,35)
InChIKeyWBRANYBTZONLPQ-UHFFFAOYSA-N
MW543.60 g/mol
LogP6.33
Rot. Bonds13

About 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid

7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid (PubChem CID 141400532) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid.

Molecular Properties

Compound Name7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid
PubChem CID141400532
Molecular FormulaC30H30FN5O4
Molecular Weight543.60 g/mol
Exact Mass543.23
IUPAC Name7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid
SMILESCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2cc1OCCCCCCC(=O)O
InChIInChI=1S/C30H30FN5O4/c1-39-27-16-25-24(15-28(27)40-12-5-3-2-4-9-29(37)38)30(33-19-32-25)35-23-10-11-26-21(14-23)17-34-36(26)18-20-7-6-8-22(31)13-20/h6-8,10-11,13-17,19H,2-5,9,12,18H2,1H3,(H,37,38)(H,32,33,35)
InChIKeyWBRANYBTZONLPQ-UHFFFAOYSA-N
XLogP6.33
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid with MolForge

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Related Compounds

ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
CID 141400565
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine
CID 67565553
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493
(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal
CID 143645773
tert-butyl N-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 66623664
7-[4-(3-ethynyl-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 25026628
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
CID 141400540
2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 68619614
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-[7-(hydroxyamino)-7-oxoheptyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 141400553

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid?
The IUPAC name of 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid (CID 141400532) is 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid.
What is the SMILES notation for 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid?
The canonical SMILES for 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid is COc1cc2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c2cc1OCCCCCCC(=O)O.
What is the InChIKey of 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid?
The InChIKey is WBRANYBTZONLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-39-27-16-25-24(15-28(27)40-12-5-3-2-4-9-29(37)38)30(33-19-32-25)35-23-10-11-26-21(14-23)17-34-36(26)18-20-7-6-8-22(31)13-20/h6-8,10-11,13-17,19H,2-5,9,12,18H2,1H3,(H,37,38)(H,32,33,35).
What are the key properties of 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid?
7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid has a molecular weight of 543.60 g/mol, XLogP of 6.33, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid is sourced from PubChem (CID 141400532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).