8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C36H47N5O3Si — CID 171761355

IUPAC8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILES[H]/N=C(\c1ccc2c(c1)OCCNC2=O)c1cc(-c2ccc3c(c2)CCN(C2CCCC2)CC3)cnc1NCOCC[Si](C)(C)C
InChIInChI=1S/C36H47N5O3Si/c1-45(2,3)19-18-43-24-40-35-32(34(37)28-10-11-31-33(22-28)44-17-14-38-36(31)42)21-29(23-39-35)26-9-8-25-12-15-41(16-13-27(25)20-26)30-6-4-5-7-30/h8-11,20-23,30,37H,4-7,12-19,24H2,1-3H3,(H,38,42)(H,39,40)/b37-34+
InChIKeyNUBFRDFKEPRPBJ-NFSLGCCLSA-N
MW625.89 g/mol
LogP6.35
Rot. Bonds10

About 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 171761355) has the molecular formula C36H47N5O3Si and a molecular weight of 625.89 g/mol. Its IUPAC name is 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID171761355
Molecular FormulaC36H47N5O3Si
Molecular Weight625.89 g/mol
Exact Mass625.34
IUPAC Name8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILES[H]/N=C(\c1ccc2c(c1)OCCNC2=O)c1cc(-c2ccc3c(c2)CCN(C2CCCC2)CC3)cnc1NCOCC[Si](C)(C)C
InChIInChI=1S/C36H47N5O3Si/c1-45(2,3)19-18-43-24-40-35-32(34(37)28-10-11-31-33(22-28)44-17-14-38-36(31)42)21-29(23-39-35)26-9-8-25-12-15-41(16-13-27(25)20-26)30-6-4-5-7-30/h8-11,20-23,30,37H,4-7,12-19,24H2,1-3H3,(H,38,42)(H,39,40)/b37-34+
InChIKeyNUBFRDFKEPRPBJ-NFSLGCCLSA-N
XLogP6.35
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.89
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

7-fluoro-8-[5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 166137976
8-[5-[7-(2-methylpyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207159
8-[5-[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 166137881
2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol
CID 166137594
3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen
CID 166137808
9-methyl-8-[5-[7-[(2R)-2-methylpyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207316
6-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylpyridine-3-carboxamide
CID 10428924
8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154570948
3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane
CID 170705173
8-[5-(3-fluoro-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1-iodophosphanylpyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 166137877
8-[5-methyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 175611779
3-[6-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-3-pyridinyl]-1H-pyridazin-6-one
CID 44540998

Frequently Asked Questions

What is the IUPAC name of 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 171761355) is 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is [H]/N=C(\c1ccc2c(c1)OCCNC2=O)c1cc(-c2ccc3c(c2)CCN(C2CCCC2)CC3)cnc1NCOCC[Si](C)(C)C.
What is the InChIKey of 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is NUBFRDFKEPRPBJ-NFSLGCCLSA-N. The full InChI is InChI=1S/C36H47N5O3Si/c1-45(2,3)19-18-43-24-40-35-32(34(37)28-10-11-31-33(22-28)44-17-14-38-36(31)42)21-29(23-39-35)26-9-8-25-12-15-41(16-13-27(25)20-26)30-6-4-5-7-30/h8-11,20-23,30,37H,4-7,12-19,24H2,1-3H3,(H,38,42)(H,39,40)/b37-34+.
What are the key properties of 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 625.89 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 171761355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).