methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate

C26H23Cl2N3O4 — CID 22903502

IUPACmethyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)nc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H23Cl2N3O4/c1-35-24(32)13-16-5-4-12-31(22-10-9-18(27)14-20(16)22)26(34)17-8-11-23(29-15-17)30-25(33)19-6-2-3-7-21(19)28/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,30,33)
InChIKeyVVPZOVNQHOICDK-UHFFFAOYSA-N
MW512.39 g/mol
LogP5.73
Rot. Bonds5

About methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate

methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate (PubChem CID 22903502) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
PubChem CID22903502
Molecular FormulaC26H23Cl2N3O4
Molecular Weight512.39 g/mol
Exact Mass511.11
IUPAC Namemethyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
SMILESCOC(=O)CC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)nc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H23Cl2N3O4/c1-35-24(32)13-16-5-4-12-31(22-10-9-18(27)14-20(16)22)26(34)17-8-11-23(29-15-17)30-25(33)19-6-2-3-7-21(19)28/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,30,33)
InChIKeyVVPZOVNQHOICDK-UHFFFAOYSA-N
XLogP5.73
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate with MolForge

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Related Compounds

N-[5-[7-chloro-5-(2-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
CID 18982821
N-[5-[5-(2-acetamidoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
CID 22903470
N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
CID 22903516
2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate
CID 22903488
2-chloro-N-[4-[7-chloro-5-[2-(methylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide
CID 19958378
N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-ethoxyphenyl]-2-chlorobenzamide
CID 19795893
[7-chloro-1-[4-[(2-chlorobenzoyl)amino]-3-methoxybenzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-aminoacetate
CID 70064127
2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid
CID 22903534
2-chloro-N-[4-[7-chloro-5-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]benzamide;hydrochloride
CID 69144026
N-[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-(4-hydroxybutoxy)benzamide
CID 22903535
tert-butyl 9-chloro-6-[6-[[2-(trifluoromethyl)benzoyl]amino]pyridine-3-carbonyl]-2,3,3a,4,5,10b-hexahydropyrrolo[3,2-d][1]benzazepine-1-carboxylate
CID 171725223
N-[5-(7-chloro-5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-methylbenzamide
CID 22903466

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
The IUPAC name of methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate (CID 22903502) is methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate.
What is the SMILES notation for methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
The canonical SMILES for methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate is COC(=O)CC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Cl)nc2)c2ccc(Cl)cc21.
What is the InChIKey of methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
The InChIKey is VVPZOVNQHOICDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c1-35-24(32)13-16-5-4-12-31(22-10-9-18(27)14-20(16)22)26(34)17-8-11-23(29-15-17)30-25(33)19-6-2-3-7-21(19)28/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,30,33).
What are the key properties of methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate?
methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate has a molecular weight of 512.39 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-1-[6-[(2-chlorobenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate is sourced from PubChem (CID 22903502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).