4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

C32H25FN4O5 — CID 59758763

IUPAC4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2ncc3c(n2)-c2ccc(-c4occc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIInChI=1S/C32H25FN4O5/c1-17-11-12-42-30(17)18-7-9-21-23(13-18)29(27-24(33)5-4-6-25(27)40-2)34-15-19-16-35-32(37-28(19)21)36-20-8-10-22(31(38)39)26(14-20)41-3/h4-14,16H,15H2,1-3H3,(H,38,39)(H,35,36,37)
InChIKeyZZBMEBMXRCHMKT-UHFFFAOYSA-N
MW564.57 g/mol
LogP6.66
Rot. Bonds7

About 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (PubChem CID 59758763) has the molecular formula C32H25FN4O5 and a molecular weight of 564.57 g/mol. Its IUPAC name is 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
PubChem CID59758763
Molecular FormulaC32H25FN4O5
Molecular Weight564.57 g/mol
Exact Mass564.18
IUPAC Name4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2ncc3c(n2)-c2ccc(-c4occc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIInChI=1S/C32H25FN4O5/c1-17-11-12-42-30(17)18-7-9-21-23(13-18)29(27-24(33)5-4-6-25(27)40-2)34-15-19-16-35-32(37-28(19)21)36-20-8-10-22(31(38)39)26(14-20)41-3/h4-14,16H,15H2,1-3H3,(H,38,39)(H,35,36,37)
InChIKeyZZBMEBMXRCHMKT-UHFFFAOYSA-N
XLogP6.66
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (CID 59758763) is 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is COc1cc(Nc2ncc3c(n2)-c2ccc(-c4occc4C)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.
What is the InChIKey of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The InChIKey is ZZBMEBMXRCHMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O5/c1-17-11-12-42-30(17)18-7-9-21-23(13-18)29(27-24(33)5-4-6-25(27)40-2)34-15-19-16-35-32(37-28(19)21)36-20-8-10-22(31(38)39)26(14-20)41-3/h4-14,16H,15H2,1-3H3,(H,38,39)(H,35,36,37).
What are the key properties of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid has a molecular weight of 564.57 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(3-methylfuran-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 59758763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).