4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid

C24H18ClFN2O4 — CID 159979868

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1F
InChIInChI=1S/C24H18ClFN2O4/c25-16-5-7-18-15(10-16)11-22(29)21(12-17-3-1-2-8-27-17)28(23(18)30)13-14-4-6-19(24(31)32)20(26)9-14/h1-10,21H,11-13H2,(H,31,32)/t21-/m1/s1
InChIKeyOFPSKGNDYAALQJ-OAQYLSRUSA-N
MW452.87 g/mol
LogP3.95
Rot. Bonds5

About 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid (PubChem CID 159979868) has the molecular formula C24H18ClFN2O4 and a molecular weight of 452.87 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid
PubChem CID159979868
Molecular FormulaC24H18ClFN2O4
Molecular Weight452.87 g/mol
Exact Mass452.09
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1F
InChIInChI=1S/C24H18ClFN2O4/c25-16-5-7-18-15(10-16)11-22(29)21(12-17-3-1-2-8-27-17)28(23(18)30)13-14-4-6-19(24(31)32)20(26)9-14/h1-10,21H,11-13H2,(H,31,32)/t21-/m1/s1
InChIKeyOFPSKGNDYAALQJ-OAQYLSRUSA-N
XLogP3.95
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid (CID 159979868) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1F.
What is the InChIKey of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is OFPSKGNDYAALQJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H18ClFN2O4/c25-16-5-7-18-15(10-16)11-22(29)21(12-17-3-1-2-8-27-17)28(23(18)30)13-14-4-6-19(24(31)32)20(26)9-14/h1-10,21H,11-13H2,(H,31,32)/t21-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 452.87 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 159979868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).