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

C31H23FN4O5 — CID 59758764

IUPAC4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2ncc3c(n2)-c2ccc(-c4ccco4)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIInChI=1S/C31H23FN4O5/c1-39-25-6-3-5-23(32)27(25)29-22-13-17(24-7-4-12-41-24)8-10-20(22)28-18(15-33-29)16-34-31(36-28)35-19-9-11-21(30(37)38)26(14-19)40-2/h3-14,16H,15H2,1-2H3,(H,37,38)(H,34,35,36)
InChIKeyOWEDUAXNWDZLQZ-UHFFFAOYSA-N
MW550.55 g/mol
LogP6.35
Rot. Bonds7

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

4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (PubChem CID 59758764) has the molecular formula C31H23FN4O5 and a molecular weight of 550.55 g/mol. Its IUPAC name is 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-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-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
PubChem CID59758764
Molecular FormulaC31H23FN4O5
Molecular Weight550.55 g/mol
Exact Mass550.17
IUPAC Name4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
SMILESCOc1cc(Nc2ncc3c(n2)-c2ccc(-c4ccco4)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIInChI=1S/C31H23FN4O5/c1-39-25-6-3-5-23(32)27(25)29-22-13-17(24-7-4-12-41-24)8-10-20(22)28-18(15-33-29)16-34-31(36-28)35-19-9-11-21(30(37)38)26(14-19)40-2/h3-14,16H,15H2,1-2H3,(H,37,38)(H,34,35,36)
InChIKeyOWEDUAXNWDZLQZ-UHFFFAOYSA-N
XLogP6.35
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-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-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (CID 59758764) is 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-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-(furan-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-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is COc1cc(Nc2ncc3c(n2)-c2ccc(-c4ccco4)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.
What is the InChIKey of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
The InChIKey is OWEDUAXNWDZLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O5/c1-39-25-6-3-5-23(32)27(25)29-22-13-17(24-7-4-12-41-24)8-10-20(22)28-18(15-33-29)16-34-31(36-28)35-19-9-11-21(30(37)38)26(14-19)40-2/h3-14,16H,15H2,1-2H3,(H,37,38)(H,34,35,36).
What are the key properties of 4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?
4-[[7-(2-fluoro-6-methoxyphenyl)-9-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid has a molecular weight of 550.55 g/mol, XLogP of 6.35, 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-(furan-2-yl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 59758764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).