4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

C28H21ClF4N4O4 — CID 134565647

About 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (PubChem CID 134565647) has the molecular formula C28H21ClF4N4O4 and a molecular weight of 588.95 g/mol. Its IUPAC name is 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
• PubChem CID: 134565647
• Molecular Formula: C28H21ClF4N4O4
• Molecular Weight: 588.95 g/mol
• Exact Mass: 588.12
• IUPAC Name: 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
• SMILES: COc1cc(Nc2ncc3c(n2)C2C=CC(Cl)=CC2C(c2c(F)cccc2OCC(F)(F)F)=NC3)ccc1C(=O)O
• InChI: InChI=1S/C28H21ClF4N4O4/c1-40-22-10-16(6-8-18(22)26(38)39)36-27-35-12-14-11-34-25(19-9-15(29)5-7-17(19)24(14)37-27)23-20(30)3-2-4-21(23)41-13-28(31,32)33/h2-10,12,17,19H,11,13H2,1H3,(H,38,39)(H,35,36,37)
• InChIKey: HZLDLWWVCGTGJA-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.95
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

The IUPAC name of 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid (CID 134565647) is 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

The canonical SMILES for 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is COc1cc(Nc2ncc3c(n2)C2C=CC(Cl)=CC2C(c2c(F)cccc2OCC(F)(F)F)=NC3)ccc1C(=O)O.

What is the InChIKey of 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

The InChIKey is HZLDLWWVCGTGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF4N4O4/c1-40-22-10-16(6-8-18(22)26(38)39)36-27-35-12-14-11-34-25(19-9-15(29)5-7-17(19)24(14)37-27)23-20(30)3-2-4-21(23)41-13-28(31,32)33/h2-10,12,17,19H,11,13H2,1H3,(H,38,39)(H,35,36,37).

What are the key properties of 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid?

4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid has a molecular weight of 588.95 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-chloro-7-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-7a,11a-dihydro-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 134565647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).