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

C24H20ClN5O2 — CID 171345317

IUPAC2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc2c1-c1ccc(-c3cn(C)cn3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C24H20ClN5O2/c1-13-22-17-8-5-15(20-11-30(2)12-27-20)9-18(17)23(14-3-6-16(25)7-4-14)28-19(10-21(26)31)24(22)32-29-13/h3-9,11-12,19H,10H2,1-2H3,(H2,26,31)/t19-/m0/s1
InChIKeyCSGVPSREBBDGTO-IBGZPJMESA-N
MW445.91 g/mol
LogP4.47
Rot. Bonds4

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

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (PubChem CID 171345317) has the molecular formula C24H20ClN5O2 and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
PubChem CID171345317
Molecular FormulaC24H20ClN5O2
Molecular Weight445.91 g/mol
Exact Mass445.13
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
SMILESCc1noc2c1-c1ccc(-c3cn(C)cn3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C24H20ClN5O2/c1-13-22-17-8-5-15(20-11-30(2)12-27-20)9-18(17)23(14-3-6-16(25)7-4-14)28-19(10-21(26)31)24(22)32-29-13/h3-9,11-12,19H,10H2,1-2H3,(H2,26,31)/t19-/m0/s1
InChIKeyCSGVPSREBBDGTO-IBGZPJMESA-N
XLogP4.47
TPSA99.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-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-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide (CID 171345317) is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-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-(1-methylimidazol-4-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-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is Cc1noc2c1-c1ccc(-c3cn(C)cn3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
The InChIKey is CSGVPSREBBDGTO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20ClN5O2/c1-13-22-17-8-5-15(20-11-30(2)12-27-20)9-18(17)23(14-3-6-16(25)7-4-14)28-19(10-21(26)31)24(22)32-29-13/h3-9,11-12,19H,10H2,1-2H3,(H2,26,31)/t19-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide?
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide has a molecular weight of 445.91 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide is sourced from PubChem (CID 171345317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).