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

C30H23Cl2N3O3 — CID 149370176

IUPAC4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C30H23Cl2N3O3/c31-23-5-3-4-20(14-23)15-26-27(36)17-22-16-24(32)11-12-25(22)30(38)35(26)18-19-7-9-21(10-8-19)29(37)34-28-6-1-2-13-33-28/h1-14,16,26H,15,17-18H2,(H,33,34,37)/t26-/m1/s1
InChIKeyYJQIXFHKVHXGJK-AREMUKBSSA-N
MW544.44 g/mol
LogP6.02
Rot. Bonds6

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

4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide (PubChem CID 149370176) has the molecular formula C30H23Cl2N3O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide
PubChem CID149370176
Molecular FormulaC30H23Cl2N3O3
Molecular Weight544.44 g/mol
Exact Mass543.11
IUPAC Name4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C30H23Cl2N3O3/c31-23-5-3-4-20(14-23)15-26-27(36)17-22-16-24(32)11-12-25(22)30(38)35(26)18-19-7-9-21(10-8-19)29(37)34-28-6-1-2-13-33-28/h1-14,16,26H,15,17-18H2,(H,33,34,37)/t26-/m1/s1
InChIKeyYJQIXFHKVHXGJK-AREMUKBSSA-N
XLogP6.02
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.44
LogP ≤ 56.02
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-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide (CID 149370176) is 4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide is O=C(Nc1ccccn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide?
The InChIKey is YJQIXFHKVHXGJK-AREMUKBSSA-N. The full InChI is InChI=1S/C30H23Cl2N3O3/c31-23-5-3-4-20(14-23)15-26-27(36)17-22-16-24(32)11-12-25(22)30(38)35(26)18-19-7-9-21(10-8-19)29(37)34-28-6-1-2-13-33-28/h1-14,16,26H,15,17-18H2,(H,33,34,37)/t26-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide?
4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide has a molecular weight of 544.44 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-chloro-3-[(3-chlorophenyl)methyl]-1,4-dioxo-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 149370176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).