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

C23H22ClN3O2 — CID 90320877

IUPAC2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide
SMILESCCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C23H22ClN3O2/c1-3-12-25-20(28)13-19-23-21(14(2)27-29-23)17-6-4-5-7-18(17)22(26-19)15-8-10-16(24)11-9-15/h4-11,19H,3,12-13H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyKGVFBRIHTQPRBY-IBGZPJMESA-N
MW407.90 g/mol
LogP5.11
Rot. Bonds5

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

2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide (PubChem CID 90320877) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 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-propylacetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide
PubChem CID90320877
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide
SMILESCCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIInChI=1S/C23H22ClN3O2/c1-3-12-25-20(28)13-19-23-21(14(2)27-29-23)17-6-4-5-7-18(17)22(26-19)15-8-10-16(24)11-9-15/h4-11,19H,3,12-13H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyKGVFBRIHTQPRBY-IBGZPJMESA-N
XLogP5.11
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-propylacetamide?
The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide (CID 90320877) is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide.
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-propylacetamide?
The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide is CCCNC(=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-propylacetamide?
The InChIKey is KGVFBRIHTQPRBY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-3-12-25-20(28)13-19-23-21(14(2)27-29-23)17-6-4-5-7-18(17)22(26-19)15-8-10-16(24)11-9-15/h4-11,19H,3,12-13H2,1-2H3,(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-propylacetamide?
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide has a molecular weight of 407.90 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-propylacetamide is sourced from PubChem (CID 90320877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).