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

C24H19ClN4O3 — CID 134144495

IUPAC2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid
SMILESCc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)O
InChIInChI=1S/C24H19ClN4O3/c1-13-22-18-8-5-15(16-11-26-29(2)12-16)9-19(18)23(14-3-6-17(25)7-4-14)27-20(10-21(30)31)24(22)32-28-13/h3-9,11-12,20H,10H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyCHJMSXYXXBZORQ-FQEVSTJZSA-N
MW446.89 g/mol
LogP5.07
Rot. Bonds4

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

2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid (PubChem CID 134144495) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid
PubChem CID134144495
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid
SMILESCc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)O
InChIInChI=1S/C24H19ClN4O3/c1-13-22-18-8-5-15(16-11-26-29(2)12-16)9-19(18)23(14-3-6-17(25)7-4-14)27-20(10-21(30)31)24(22)32-28-13/h3-9,11-12,20H,10H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyCHJMSXYXXBZORQ-FQEVSTJZSA-N
XLogP5.07
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.07
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-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid (CID 134144495) is 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid is Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)O.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid?
The InChIKey is CHJMSXYXXBZORQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c1-13-22-18-8-5-15(16-11-26-29(2)12-16)9-19(18)23(14-3-6-17(25)7-4-14)27-20(10-21(30)31)24(22)32-28-13/h3-9,11-12,20H,10H2,1-2H3,(H,30,31)/t20-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid?
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid has a molecular weight of 446.89 g/mol, XLogP of 5.07, 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-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid is sourced from PubChem (CID 134144495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).