4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid

C26H19ClFN3O2 — CID 143627264

IUPAC4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2CC3=C(C=N2)CN=C(c2ccccc2F)c2cc(Cl)ccc23)cc1
InChIInChI=1S/C26H19ClFN3O2/c27-17-7-10-19-21-12-24(31-18-8-5-15(6-9-18)26(32)33)29-13-16(21)14-30-25(22(19)11-17)20-3-1-2-4-23(20)28/h1-11,13,24,31H,12,14H2,(H,32,33)
InChIKeyFKICYDLEACRJCI-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.69
Rot. Bonds4

About 4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid

4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid (PubChem CID 143627264) has the molecular formula C26H19ClFN3O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid
PubChem CID143627264
Molecular FormulaC26H19ClFN3O2
Molecular Weight459.91 g/mol
Exact Mass459.11
IUPAC Name4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2CC3=C(C=N2)CN=C(c2ccccc2F)c2cc(Cl)ccc23)cc1
InChIInChI=1S/C26H19ClFN3O2/c27-17-7-10-19-21-12-24(31-18-8-5-15(6-9-18)26(32)33)29-13-16(21)14-30-25(22(19)11-17)20-3-1-2-4-23(20)28/h1-11,13,24,31H,12,14H2,(H,32,33)
InChIKeyFKICYDLEACRJCI-UHFFFAOYSA-N
XLogP5.69
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trichloro-1-[8-chloro-6-(2-fluorophenyl)-1-methyl-3,4-dihydropyrrolo[3,4-d][2]benzazepin-3-yl]ethanone
CID 150317135
2-[7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-ylidene]acetic acid
CID 70572292
8-chloro-6-(2-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][2]benzazepine
CID 21431654
4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid
CID 11712649
(2Z)-2-[8-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-2-hydroxyiminoacetic acid
CID 135813221
4-[[9-chloro-7-(2-chloro-6-fluorophenyl)-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]benzoic acid
CID 24937045
N-[(E)-2-aminoprop-1-enyl]-4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
CID 147431487
methyl 2-[8-chloro-6-(2-fluorophenyl)-2,4-dihydropyrrolo[3,4-d][2]benzazepin-1-yl]acetate
CID 70506085
1-[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-2-piperidin-4-ylethanone
CID 161309860
4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 24738257
7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972
4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
CID 21024978

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid (CID 143627264) is 4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid is O=C(O)c1ccc(NC2CC3=C(C=N2)CN=C(c2ccccc2F)c2cc(Cl)ccc23)cc1.
What is the InChIKey of 4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid?
The InChIKey is FKICYDLEACRJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O2/c27-17-7-10-19-21-12-24(31-18-8-5-15(6-9-18)26(32)33)29-13-16(21)14-30-25(22(19)11-17)20-3-1-2-4-23(20)28/h1-11,13,24,31H,12,14H2,(H,32,33).
What are the key properties of 4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid?
4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid has a molecular weight of 459.91 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-chloro-7-(2-fluorophenyl)-2,5-dihydro-1H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid is sourced from PubChem (CID 143627264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).