2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

C26H21ClN4O2 — CID 134137369

IUPAC2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1ccc(-c2ccc3c(c2)C(c2ccc(Cl)cc2)=N[C@@H](CC(N)=O)c2onc(C)c2-3)cn1
InChIInChI=1S/C26H21ClN4O2/c1-14-3-4-18(13-29-14)17-7-10-20-21(11-17)25(16-5-8-19(27)9-6-16)30-22(12-23(28)32)26-24(20)15(2)31-33-26/h3-11,13,22H,12H2,1-2H3,(H2,28,32)/t22-/m0/s1
InChIKeyGEAHCEHFMIOCKR-QFIPXVFZSA-N
MW456.93 g/mol
LogP5.44
Rot. Bonds4

About 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 134137369) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID134137369
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1ccc(-c2ccc3c(c2)C(c2ccc(Cl)cc2)=N[C@@H](CC(N)=O)c2onc(C)c2-3)cn1
InChIInChI=1S/C26H21ClN4O2/c1-14-3-4-18(13-29-14)17-7-10-20-21(11-17)25(16-5-8-19(27)9-6-16)30-22(12-23(28)32)26-24(20)15(2)31-33-26/h3-11,13,22H,12H2,1-2H3,(H2,28,32)/t22-/m0/s1
InChIKeyGEAHCEHFMIOCKR-QFIPXVFZSA-N
XLogP5.44
TPSA94.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 134137369) is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.
What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is Cc1ccc(-c2ccc3c(c2)C(c2ccc(Cl)cc2)=N[C@@H](CC(N)=O)c2onc(C)c2-3)cn1.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is GEAHCEHFMIOCKR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c1-14-3-4-18(13-29-14)17-7-10-20-21(11-17)25(16-5-8-19(27)9-6-16)30-22(12-23(28)32)26-24(20)15(2)31-33-26/h3-11,13,22H,12H2,1-2H3,(H2,28,32)/t22-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 456.93 g/mol, XLogP of 5.44, 4 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-8-(6-methyl-3-pyridinyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 134137369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).