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

C26H24N4O3 — CID 123599247

IUPAC2-[6-(4-ethylphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid
SMILESCCc1ccc(C2=NC(CC(=O)O)c3onc(C)c3-c3ccc(-c4cnn(C)c4)cc32)cc1
InChIInChI=1S/C26H24N4O3/c1-4-16-5-7-17(8-6-16)25-21-11-18(19-13-27-30(3)14-19)9-10-20(21)24-15(2)29-33-26(24)22(28-25)12-23(31)32/h5-11,13-14,22H,4,12H2,1-3H3,(H,31,32)
InChIKeyFSZSVAIOICOJPT-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.98
Rot. Bonds5

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

2-[6-(4-ethylphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid (PubChem CID 123599247) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[6-(4-ethylphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-ethylphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid
PubChem CID123599247
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[6-(4-ethylphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid
SMILESCCc1ccc(C2=NC(CC(=O)O)c3onc(C)c3-c3ccc(-c4cnn(C)c4)cc32)cc1
InChIInChI=1S/C26H24N4O3/c1-4-16-5-7-17(8-6-16)25-21-11-18(19-13-27-30(3)14-19)9-10-20(21)24-15(2)29-33-26(24)22(28-25)12-23(31)32/h5-11,13-14,22H,4,12H2,1-3H3,(H,31,32)
InChIKeyFSZSVAIOICOJPT-UHFFFAOYSA-N
XLogP4.98
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(4S)-1-methyl-8-(1-methylpyrazol-4-yl)-6-oxo-4,5-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 129076190
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
(4S)-4-ethyl-1-methyl-6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine;N-ethyl-2-[(4S)-1-methyl-6-(4-methylphenyl)-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide;N-(4-methylphenyl)-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide;N-(4-methylphenyl)-2-[(9S)-4,5,13-trimethyl-7-(4-methylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 162155013
acetamide;6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepine
CID 153346562
1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]propan-2-one
CID 90320904
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide
CID 90320877
1-[(4S)-6-(4-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one
CID 146606993
2-[(4S)-1,7-dimethyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 118344864
12-(1-ethylpyrazol-4-yl)-3-methyl-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-one
CID 155043435
1-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-methylbutan-2-one;(4R)-6-(4-chlorophenyl)-1-methyl-N-propan-2-yl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-amine
CID 165052380
2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-1-methyl-6-phenyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-methylacetamide;carbanide;1-[(9S)-4,13-dimethyl-7-phenyl-1,4,5,8,11,12-hexazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]-3,3-dimethylbutan-2-one;3,3-dimethyl-1-[(9S)-4,5,13-trimethyl-7-phenyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl]butan-2-one;ethane;N-methyl-2-[(4S)-1-methyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide;N-methyl-2-[(9S)-4,5,13-trimethyl-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide;yttrium
CID 160941249
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607044

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethylphenyl)-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-[6-(4-ethylphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid (CID 123599247) is 2-[6-(4-ethylphenyl)-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-[6-(4-ethylphenyl)-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-[6-(4-ethylphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid is CCc1ccc(C2=NC(CC(=O)O)c3onc(C)c3-c3ccc(-c4cnn(C)c4)cc32)cc1.
What is the InChIKey of 2-[6-(4-ethylphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid?
The InChIKey is FSZSVAIOICOJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-4-16-5-7-17(8-6-16)25-21-11-18(19-13-27-30(3)14-19)9-10-20(21)24-15(2)29-33-26(24)22(28-25)12-23(31)32/h5-11,13-14,22H,4,12H2,1-3H3,(H,31,32).
What are the key properties of 2-[6-(4-ethylphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetic acid?
2-[6-(4-ethylphenyl)-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 440.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethylphenyl)-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 123599247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).