2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide

C29H30ClN5O2 — CID 126654284

IUPAC2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(-c3cnn(C(C)(C)C)c3)ccc2-c2c(C)noc21
InChIInChI=1S/C29H30ClN5O2/c1-6-31-25(36)14-24-28-26(17(2)34-37-28)22-12-9-19(20-15-32-35(16-20)29(3,4)5)13-23(22)27(33-24)18-7-10-21(30)11-8-18/h7-13,15-16,24H,6,14H2,1-5H3,(H,31,36)/t24-/m0/s1
InChIKeyMMAIAZODQDPUEK-DEOSSOPVSA-N
MW516.05 g/mol
LogP6.34
Rot. Bonds5

About 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide

2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide (PubChem CID 126654284) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide
PubChem CID126654284
Molecular FormulaC29H30ClN5O2
Molecular Weight516.05 g/mol
Exact Mass515.21
IUPAC Name2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(-c3cnn(C(C)(C)C)c3)ccc2-c2c(C)noc21
InChIInChI=1S/C29H30ClN5O2/c1-6-31-25(36)14-24-28-26(17(2)34-37-28)22-12-9-19(20-15-32-35(16-20)29(3,4)5)13-23(22)27(33-24)18-7-10-21(30)11-8-18/h7-13,15-16,24H,6,14H2,1-5H3,(H,31,36)/t24-/m0/s1
InChIKeyMMAIAZODQDPUEK-DEOSSOPVSA-N
XLogP6.34
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[9-(4-chlorophenyl)-3-methyl-5-oxa-4,8,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]-N-ethylacetamide
CID 76518155
2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-propylacetamide
CID 90320877
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
1-[(4S)-6-(4-chlorophenyl)-1,8-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3-(4-methylphenyl)propan-2-one
CID 158319870
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
methyl 2-[(4S)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 67814402
2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-(4-ethylphenyl)acetamide
CID 176970037
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-8-(2-pyridin-4-ylethynyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetamide
CID 135290643
(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
2-methylpropyl 2-[6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]acetate
CID 123164771
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide?
The IUPAC name of 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide (CID 126654284) is 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(-c3cnn(C(C)(C)C)c3)ccc2-c2c(C)noc21.
What is the InChIKey of 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide?
The InChIKey is MMAIAZODQDPUEK-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c1-6-31-25(36)14-24-28-26(17(2)34-37-28)22-12-9-19(20-15-32-35(16-20)29(3,4)5)13-23(22)27(33-24)18-7-10-21(30)11-8-18/h7-13,15-16,24H,6,14H2,1-5H3,(H,31,36)/t24-/m0/s1.
What are the key properties of 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide?
2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide has a molecular weight of 516.05 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-8-(1-tert-butylpyrazol-4-yl)-6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 126654284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).