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

C29H22ClFN4O3 — CID 159929027

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1F
InChIInChI=1S/C29H22ClFN4O3/c30-20-8-10-22-19(14-20)15-26(36)25(16-21-5-1-3-11-32-21)35(29(22)38)17-18-7-9-23(24(31)13-18)28(37)34-27-6-2-4-12-33-27/h1-14,25H,15-17H2,(H,33,34,37)/t25-/m1/s1
InChIKeyNZJXRDXJLIRDQI-RUZDIDTESA-N
MW528.97 g/mol
LogP4.90
Rot. Bonds6

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

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 159929027) has the molecular formula C29H22ClFN4O3 and a molecular weight of 528.97 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-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-pyridin-2-ylbenzamide
PubChem CID159929027
Molecular FormulaC29H22ClFN4O3
Molecular Weight528.97 g/mol
Exact Mass528.14
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1F
InChIInChI=1S/C29H22ClFN4O3/c30-20-8-10-22-19(14-20)15-26(36)25(16-21-5-1-3-11-32-21)35(29(22)38)17-18-7-9-23(24(31)13-18)28(37)34-27-6-2-4-12-33-27/h1-14,25H,15-17H2,(H,33,34,37)/t25-/m1/s1
InChIKeyNZJXRDXJLIRDQI-RUZDIDTESA-N
XLogP4.90
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.97
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-pyridin-2-ylbenzamide 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-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-pyridin-2-ylbenzamide (CID 159929027) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-pyridin-2-ylbenzamide.
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-fluoro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-pyridin-2-ylbenzamide is O=C(Nc1ccccn1)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-fluoro-N-pyridin-2-ylbenzamide?
The InChIKey is NZJXRDXJLIRDQI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H22ClFN4O3/c30-20-8-10-22-19(14-20)15-26(36)25(16-21-5-1-3-11-32-21)35(29(22)38)17-18-7-9-23(24(31)13-18)28(37)34-27-6-2-4-12-33-27/h1-14,25H,15-17H2,(H,33,34,37)/t25-/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-fluoro-N-pyridin-2-ylbenzamide?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 528.97 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 159929027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).