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

C23H18ClN5O3 — CID 118093372

IUPAC2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc(-c2ccc3c(c2)C(c2ccc(Cl)cc2)=N[C@@H](CC(N)=O)c2onc(C)c2-3)n1
InChIInChI=1S/C23H18ClN5O3/c1-11-20-16-8-5-14(23-26-12(2)29-32-23)9-17(16)21(13-3-6-15(24)7-4-13)27-18(10-19(25)30)22(20)31-28-11/h3-9,18H,10H2,1-2H3,(H2,25,30)/t18-/m0/s1
InChIKeyWCRHTTOLZCZSGY-SFHVURJKSA-N
MW447.88 g/mol
LogP4.43
Rot. Bonds4

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

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 118093372) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID118093372
Molecular FormulaC23H18ClN5O3
Molecular Weight447.88 g/mol
Exact Mass447.11
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc(-c2ccc3c(c2)C(c2ccc(Cl)cc2)=N[C@@H](CC(N)=O)c2onc(C)c2-3)n1
InChIInChI=1S/C23H18ClN5O3/c1-11-20-16-8-5-14(23-26-12(2)29-32-23)9-17(16)21(13-3-6-15(24)7-4-13)27-18(10-19(25)30)22(20)31-28-11/h3-9,18H,10H2,1-2H3,(H2,25,30)/t18-/m0/s1
InChIKeyWCRHTTOLZCZSGY-SFHVURJKSA-N
XLogP4.43
TPSA120.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 118093372) is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-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-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is Cc1noc(-c2ccc3c(c2)C(c2ccc(Cl)cc2)=N[C@@H](CC(N)=O)c2onc(C)c2-3)n1.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is WCRHTTOLZCZSGY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c1-11-20-16-8-5-14(23-26-12(2)29-32-23)9-17(16)21(13-3-6-15(24)7-4-13)27-18(10-19(25)30)22(20)31-28-11/h3-9,18H,10H2,1-2H3,(H2,25,30)/t18-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 447.88 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 118093372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).