2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide

C23H22ClN3O3 — CID 90320874

IUPAC2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C23H22ClN3O3/c1-14-21-17-5-3-4-6-18(17)22(15-7-9-16(24)10-8-15)26-19(23(21)30-27-14)13-20(28)25-11-12-29-2/h3-10,19H,11-13H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyWRUDZUIYYFJOOR-IBGZPJMESA-N
MW423.90 g/mol
LogP4.35
Rot. Bonds6

About 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide

2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 90320874) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide
PubChem CID90320874
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C23H22ClN3O3/c1-14-21-17-5-3-4-6-18(17)22(15-7-9-16(24)10-8-15)26-19(23(21)30-27-14)13-20(28)25-11-12-29-2/h3-10,19H,11-13H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyWRUDZUIYYFJOOR-IBGZPJMESA-N
XLogP4.35
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide (CID 90320874) is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is WRUDZUIYYFJOOR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-14-21-17-5-3-4-6-18(17)22(15-7-9-16(24)10-8-15)26-19(23(21)30-27-14)13-20(28)25-11-12-29-2/h3-10,19H,11-13H2,1-2H3,(H,25,28)/t19-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide?
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 423.90 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 90320874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).